Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_IR.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-54105.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= 54107. 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 9-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ultrafin e EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=0) IOp(3/176=15 81000) ---------------------------------------------------------------------- 1/6=500,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-53,75=-5,124=31,174=1000000,176=1581000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-53,75=-5,124=31,174=1000000,176=1581000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(-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=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 288 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3125.1885896054 Hartrees. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27400589 A.U. after 18 cycles NFock= 18 Conv=0.61D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60309 -24.55161 -24.53397 -18.99634 -14.27669 Alpha occ. eigenvalues -- -14.22269 -14.20820 -14.19050 -14.17618 -10.16508 Alpha occ. eigenvalues -- -10.15969 -10.15831 -10.15796 -10.13261 -10.12343 Alpha occ. eigenvalues -- -10.12280 -10.12103 -10.11952 -10.10961 -10.10945 Alpha occ. eigenvalues -- -10.10309 -10.10083 -10.10055 -10.09968 -10.09904 Alpha occ. eigenvalues -- -10.09716 -10.09504 -10.09209 -10.09130 -10.08441 Alpha occ. eigenvalues -- -10.07542 -7.95734 -5.86877 -5.86467 -5.86070 Alpha occ. eigenvalues -- -1.22169 -1.20866 -1.03959 -1.01876 -0.96134 Alpha occ. eigenvalues -- -0.87036 -0.86933 -0.85204 -0.84819 -0.81295 Alpha occ. eigenvalues -- -0.79948 -0.79544 -0.77589 -0.75386 -0.74357 Alpha occ. eigenvalues -- -0.73231 -0.71285 -0.70853 -0.64823 -0.63937 Alpha occ. eigenvalues -- -0.62362 -0.60623 -0.60350 -0.58343 -0.57825 Alpha occ. eigenvalues -- -0.57017 -0.55962 -0.53827 -0.53412 -0.51742 Alpha occ. eigenvalues -- -0.50729 -0.50628 -0.49898 -0.48376 -0.47351 Alpha occ. eigenvalues -- -0.46263 -0.45501 -0.44816 -0.44480 -0.43681 Alpha occ. eigenvalues -- -0.43418 -0.42440 -0.42306 -0.41644 -0.41294 Alpha occ. eigenvalues -- -0.41146 -0.40867 -0.40446 -0.39990 -0.39546 Alpha occ. eigenvalues -- -0.38850 -0.38109 -0.37951 -0.37070 -0.36286 Alpha occ. eigenvalues -- -0.35871 -0.35723 -0.35001 -0.34596 -0.34114 Alpha occ. eigenvalues -- -0.33211 -0.32792 -0.32046 -0.32006 -0.31819 Alpha occ. eigenvalues -- -0.30227 -0.29566 -0.29259 -0.27783 -0.27298 Alpha occ. eigenvalues -- -0.26398 -0.26119 -0.26026 -0.25057 -0.23785 Alpha occ. eigenvalues -- -0.23368 -0.22844 -0.22325 Alpha virt. eigenvalues -- -0.09714 -0.07177 -0.05493 -0.05123 -0.03378 Alpha virt. eigenvalues -- -0.02867 -0.01714 -0.00441 0.00810 0.03082 Alpha virt. eigenvalues -- 0.04553 0.05491 0.07012 0.07374 0.08014 Alpha virt. eigenvalues -- 0.09035 0.09510 0.09906 0.10746 0.10925 Alpha virt. eigenvalues -- 0.11694 0.12171 0.12213 0.13106 0.13707 Alpha virt. eigenvalues -- 0.14084 0.14166 0.14390 0.15094 0.15599 Alpha virt. eigenvalues -- 0.15884 0.16375 0.16512 0.17765 0.18630 Alpha virt. eigenvalues -- 0.19478 0.20049 0.20286 0.20723 0.21279 Alpha virt. eigenvalues -- 0.22856 0.23159 0.23661 0.24127 0.24993 Alpha virt. eigenvalues -- 0.26006 0.27565 0.27750 0.29146 0.29923 Alpha virt. eigenvalues -- 0.30435 0.31072 0.31953 0.32538 0.33851 Alpha virt. eigenvalues -- 0.34943 0.35902 0.36788 0.37620 0.39200 Alpha virt. eigenvalues -- 0.40578 0.40741 0.42206 0.44960 0.45846 Alpha virt. eigenvalues -- 0.46613 0.47519 0.48379 0.48822 0.49433 Alpha virt. eigenvalues -- 0.50021 0.50807 0.51340 0.51615 0.51883 Alpha virt. eigenvalues -- 0.52759 0.53261 0.53345 0.53870 0.54277 Alpha virt. eigenvalues -- 0.54695 0.55257 0.55753 0.56047 0.56165 Alpha virt. eigenvalues -- 0.56283 0.56999 0.57449 0.57910 0.58321 Alpha virt. eigenvalues -- 0.59078 0.59280 0.59395 0.59865 0.60653 Alpha virt. eigenvalues -- 0.61484 0.61913 0.63030 0.63247 0.63560 Alpha virt. eigenvalues -- 0.64234 0.64887 0.65829 0.66091 0.66583 Alpha virt. eigenvalues -- 0.67927 0.68737 0.69377 0.70051 0.71182 Alpha virt. eigenvalues -- 0.71602 0.71668 0.72211 0.72878 0.73962 Alpha virt. eigenvalues -- 0.74492 0.74777 0.75411 0.76287 0.76376 Alpha virt. eigenvalues -- 0.77232 0.77605 0.77971 0.78513 0.78738 Alpha virt. eigenvalues -- 0.78871 0.79588 0.80159 0.80673 0.81288 Alpha virt. eigenvalues -- 0.82031 0.82552 0.83074 0.83338 0.83606 Alpha virt. eigenvalues -- 0.84315 0.84753 0.85181 0.85955 0.86253 Alpha virt. eigenvalues -- 0.86672 0.87043 0.87524 0.87925 0.88981 Alpha virt. eigenvalues -- 0.89928 0.90632 0.91611 0.91946 0.92140 Alpha virt. eigenvalues -- 0.93506 0.93889 0.94356 0.95899 0.96297 Alpha virt. eigenvalues -- 0.97930 0.98410 0.99770 1.00296 1.00452 Alpha virt. eigenvalues -- 1.03056 1.03653 1.04952 1.06626 1.08019 Alpha virt. eigenvalues -- 1.09037 1.09850 1.10089 1.10638 1.12238 Alpha virt. eigenvalues -- 1.12623 1.13574 1.14966 1.15943 1.16268 Alpha virt. eigenvalues -- 1.17036 1.18568 1.18834 1.19704 1.19873 Alpha virt. eigenvalues -- 1.20545 1.22133 1.22791 1.24964 1.25405 Alpha virt. eigenvalues -- 1.26315 1.27278 1.27473 1.27984 1.29052 Alpha virt. eigenvalues -- 1.30267 1.30862 1.32281 1.32564 1.32899 Alpha virt. eigenvalues -- 1.33282 1.33396 1.33902 1.34600 1.34838 Alpha virt. eigenvalues -- 1.35451 1.36791 1.37732 1.38740 1.39923 Alpha virt. eigenvalues -- 1.40961 1.41955 1.42888 1.43573 1.44557 Alpha virt. eigenvalues -- 1.45788 1.46444 1.46948 1.48154 1.48321 Alpha virt. eigenvalues -- 1.49779 1.50683 1.52628 1.53428 1.54237 Alpha virt. eigenvalues -- 1.54746 1.55744 1.58611 1.60119 1.60448 Alpha virt. eigenvalues -- 1.61203 1.63293 1.65282 1.67075 1.67386 Alpha virt. eigenvalues -- 1.68754 1.72262 1.72533 1.73126 1.73419 Alpha virt. eigenvalues -- 1.74986 1.75395 1.76110 1.77044 1.77752 Alpha virt. eigenvalues -- 1.78178 1.78680 1.79519 1.80311 1.80746 Alpha virt. eigenvalues -- 1.81634 1.81785 1.82670 1.83992 1.84598 Alpha virt. eigenvalues -- 1.84983 1.85625 1.86626 1.87731 1.87882 Alpha virt. eigenvalues -- 1.88713 1.89798 1.90828 1.90969 1.91422 Alpha virt. eigenvalues -- 1.91791 1.91907 1.92403 1.92916 1.93372 Alpha virt. eigenvalues -- 1.94085 1.95538 1.96214 1.96886 1.97277 Alpha virt. eigenvalues -- 1.98114 1.99144 2.00891 2.00984 2.02062 Alpha virt. eigenvalues -- 2.03001 2.03733 2.04819 2.05539 2.06072 Alpha virt. eigenvalues -- 2.06837 2.07221 2.08124 2.08515 2.09978 Alpha virt. eigenvalues -- 2.10420 2.11340 2.13019 2.14112 2.15228 Alpha virt. eigenvalues -- 2.15529 2.17262 2.19764 2.21065 2.22137 Alpha virt. eigenvalues -- 2.22526 2.23626 2.24466 2.25634 2.26266 Alpha virt. eigenvalues -- 2.26524 2.27578 2.28347 2.29199 2.30163 Alpha virt. eigenvalues -- 2.30643 2.31546 2.32714 2.33041 2.33326 Alpha virt. eigenvalues -- 2.35582 2.35709 2.36063 2.36622 2.37076 Alpha virt. eigenvalues -- 2.39034 2.39610 2.40338 2.41044 2.41287 Alpha virt. eigenvalues -- 2.41932 2.43690 2.44294 2.45720 2.46487 Alpha virt. eigenvalues -- 2.47532 2.48400 2.49194 2.49678 2.50651 Alpha virt. eigenvalues -- 2.51789 2.53034 2.53744 2.54814 2.55558 Alpha virt. eigenvalues -- 2.57272 2.57822 2.58089 2.59083 2.60599 Alpha virt. eigenvalues -- 2.60854 2.61252 2.63634 2.64131 2.65087 Alpha virt. eigenvalues -- 2.65538 2.65648 2.66473 2.66839 2.67983 Alpha virt. eigenvalues -- 2.68319 2.70436 2.71219 2.72325 2.72545 Alpha virt. eigenvalues -- 2.74399 2.76127 2.77365 2.78077 2.78585 Alpha virt. eigenvalues -- 2.79766 2.81251 2.82802 2.84167 2.85586 Alpha virt. eigenvalues -- 2.85981 2.86377 2.87160 2.89280 2.91286 Alpha virt. eigenvalues -- 2.92600 2.94097 2.95504 2.96289 2.98534 Alpha virt. eigenvalues -- 2.99677 3.00625 3.05972 3.07581 3.09683 Alpha virt. eigenvalues -- 3.10276 3.10786 3.12329 3.13188 3.16559 Alpha virt. eigenvalues -- 3.17531 3.21857 3.22627 3.24111 3.26258 Alpha virt. eigenvalues -- 3.29994 3.30417 3.30872 3.33637 3.38178 Alpha virt. eigenvalues -- 3.40219 3.41999 3.43256 3.45651 3.48844 Alpha virt. eigenvalues -- 3.50256 3.50690 3.51008 3.51647 3.53631 Alpha virt. eigenvalues -- 3.56589 3.58653 3.65591 3.80620 3.85685 Alpha virt. eigenvalues -- 3.87300 4.01147 4.12761 4.14137 4.14374 Alpha virt. eigenvalues -- 4.16906 4.18298 4.20535 4.22246 4.22569 Alpha virt. eigenvalues -- 4.26869 4.30144 4.32735 4.34520 4.38754 Alpha virt. eigenvalues -- 4.41610 4.46004 4.47763 4.50406 4.51729 Alpha virt. eigenvalues -- 4.53511 4.55233 4.60921 4.72209 4.72854 Alpha virt. eigenvalues -- 4.76186 4.83639 4.94584 4.99786 5.35125 Alpha virt. eigenvalues -- 5.77436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.361026 -0.000069 0.000000 -0.000369 -0.000022 -0.000002 2 F -0.000069 9.157450 0.000000 0.000018 -0.000064 -0.000001 3 F 0.000000 0.000000 9.129777 0.000000 -0.000000 -0.000000 4 O -0.000369 0.000018 0.000000 8.257934 -0.002286 0.002361 5 N -0.000022 -0.000064 -0.000000 -0.002286 6.767532 0.267067 6 N -0.000002 -0.000001 -0.000000 0.002361 0.267067 6.821971 7 N -0.000000 -0.000000 0.000000 -0.000064 -0.082576 -0.064028 8 N -0.078318 -0.000000 0.000000 -0.011338 -0.000014 -0.000027 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000324 -0.118244 0.453181 11 C -0.000000 0.000020 -0.000001 0.000800 0.354235 -0.105887 12 C 0.000857 -0.005533 0.000000 -0.055738 0.242816 -0.051695 13 C 0.001723 0.001232 -0.000034 0.223195 -0.055208 -0.002002 14 C -0.061270 -0.007089 0.000000 -0.049337 0.003811 -0.000007 15 C 0.001086 -0.000073 -0.000000 -0.004892 -0.000089 0.000000 16 C 0.287588 0.000252 -0.000000 -0.008033 0.000026 -0.000047 17 C 0.304790 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086988 0.000000 -0.000000 0.000419 0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002393 -0.000000 -0.000000 0.000067 0.000000 -0.000004 21 C 0.000264 -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 0.000050 -0.000000 -0.000000 -0.000082 -0.000000 0.000005 26 C -0.000241 -0.055680 0.003239 -0.050480 -0.002555 0.000012 27 C 0.000003 0.002992 -0.033238 -0.007465 0.000455 0.000047 28 C 0.000000 -0.000077 0.260830 0.000537 -0.000022 0.000001 29 C 0.000000 0.002981 -0.039073 -0.000007 0.000017 0.000000 30 C -0.000001 -0.040436 0.003171 -0.000068 0.000000 0.000000 31 C -0.000014 0.250236 0.000144 0.002259 -0.000837 -0.000011 32 H 0.000000 -0.000000 0.000000 0.000002 0.005253 -0.049814 33 H -0.000000 -0.000049 -0.000000 0.000025 -0.049297 0.002908 34 H 0.000729 0.000002 0.000000 0.282660 -0.000765 0.002741 35 H -0.004647 0.014517 -0.000000 0.003473 -0.000036 -0.000002 36 H -0.031340 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 -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 0.000142 0.000000 -0.000006 41 H 0.000000 -0.000016 -0.000808 0.011198 -0.000067 0.000021 42 H -0.000000 -0.000020 -0.000868 0.000000 0.000000 0.000000 43 H 0.000000 -0.000150 -0.000020 0.000000 -0.000000 0.000000 44 H 0.000154 0.012232 -0.000000 0.003343 -0.034175 0.002922 45 H -0.001703 0.000138 -0.000000 -0.002517 -0.032719 0.004684 46 H 0.000113 -0.000006 0.000000 0.011401 -0.000002 -0.000000 47 H 0.001400 -0.000002 0.000000 0.000181 0.000001 -0.000000 48 H -0.000236 0.000069 -0.000000 0.000071 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.078318 -0.000000 -0.000000 -0.000000 0.000857 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005533 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000064 -0.011338 0.000000 0.000324 0.000800 -0.055738 5 N -0.082576 -0.000014 -0.000000 -0.118244 0.354235 0.242816 6 N -0.064028 -0.000027 -0.000000 0.453181 -0.105887 -0.051695 7 N 6.740922 0.000000 0.000000 0.445816 0.507875 0.005978 8 N 0.000000 6.992597 -0.000000 0.000000 -0.000003 -0.005076 9 N 0.000000 -0.000000 6.708615 -0.000000 -0.000000 0.000000 10 C 0.445816 0.000000 -0.000000 4.725549 -0.128016 0.009566 11 C 0.507875 -0.000003 -0.000000 -0.128016 4.742377 -0.035291 12 C 0.005978 -0.005076 0.000000 0.009566 -0.035291 5.060329 13 C 0.000018 -0.001513 -0.000000 0.000228 -0.004243 0.329835 14 C -0.000000 -0.060844 0.000000 0.000006 0.000114 -0.071978 15 C 0.000000 -0.003591 -0.000000 -0.000000 -0.000000 0.004877 16 C -0.000000 0.400721 0.000000 0.000001 -0.000010 -0.006491 17 C 0.000000 -0.110636 -0.000000 0.000000 0.000000 -0.000054 18 C 0.000000 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0.000003 0.000061 0.000315 0.004893 -0.003407 -0.003792 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000038 0.000000 -0.000000 41 H 0.000013 -0.000021 -0.000016 0.000018 0.000002 -0.000016 42 H -0.004408 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.518734 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.560300 -0.023861 -0.000015 -0.000001 -0.000003 45 H -0.000000 -0.023861 0.544800 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000015 -0.000003 0.537519 -0.027229 -0.025994 47 H 0.000000 -0.000001 -0.000003 -0.027229 0.566857 -0.027443 48 H -0.000001 -0.000003 -0.000003 -0.025994 -0.027443 0.558827 Mulliken charges: 1 1 S 0.303038 2 F -0.332871 3 F -0.323120 4 O -0.607701 5 N -0.262239 6 N -0.284388 7 N -0.483107 8 N -0.532865 9 N -0.473348 10 C 0.200048 11 C 0.264848 12 C -0.105726 13 C 0.317603 14 C -0.142755 15 C -0.367200 16 C 0.071589 17 C -0.410528 18 C 0.312859 19 C 0.256036 20 C 0.073365 21 C -0.150370 22 C -0.131515 23 C 0.072985 24 C -0.128108 25 C -0.136034 26 C -0.051840 27 C -0.206990 28 C 0.428490 29 C -0.207404 30 C -0.200437 31 C 0.359007 32 H 0.151867 33 H 0.152554 34 H 0.359704 35 H 0.135430 36 H 0.183300 37 H 0.127794 38 H 0.168023 39 H 0.171465 40 H 0.155280 41 H 0.197710 42 H 0.168176 43 H 0.167679 44 H 0.151948 45 H 0.159080 46 H 0.155595 47 H 0.134341 48 H 0.138730 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.303038 2 F -0.332871 3 F -0.323120 4 O -0.247997 5 N -0.262239 6 N -0.284388 7 N -0.483107 8 N -0.532865 9 N -0.473348 10 C 0.351915 11 C 0.417402 12 C 0.205302 13 C 0.317603 14 C -0.007325 15 C 0.061467 16 C 0.071589 17 C -0.227228 18 C 0.312859 19 C 0.256036 20 C 0.073365 21 C -0.022575 22 C 0.036509 23 C 0.072985 24 C 0.043357 25 C 0.019246 26 C -0.051840 27 C -0.009281 28 C 0.428490 29 C -0.039229 30 C -0.032758 31 C 0.359007 Electronic spatial extent (au): = 99956.4092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8274 Y= 0.4736 Z= -2.6235 Tot= 8.2690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.4985 YY= -192.6438 ZZ= -223.9601 XY= -63.3772 XZ= -61.7964 YZ= -6.5779 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5357 YY= 11.3903 ZZ= -19.9260 XY= -63.3772 XZ= -61.7964 YZ= -6.5779 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -253.0822 YYY= -4980.1244 ZZZ= -3763.9992 XYY= -684.4449 XXY= -1637.7484 XXZ= -1162.1895 XZZ= -742.9417 YZZ= -1565.9064 YYZ= -1170.3927 XYZ= -366.9603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3979.1660 YYYY= -90968.9148 ZZZZ= -57022.7555 XXXY= -1890.9854 XXXZ= -2418.7782 YYYX= -8408.3384 YYYZ= -26182.9324 ZZZX= -9807.3376 ZZZY= -23887.8702 XXYY= -15710.2763 XXZZ= -10308.7589 YYZZ= -21718.0290 XXYZ= -8176.7467 YYXZ= -3346.1725 ZZXY= -3882.1628 N-N= 3.125188589605D+03 E-N=-1.045273482070D+04 KE= 1.783699059610D+03 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000068566 0.000026109 -0.000004829 2 9 -0.000020423 0.000000458 0.000007379 3 9 -0.000001645 0.000003678 0.000034355 4 8 0.000036629 -0.000014869 -0.000001198 5 7 -0.000037191 -0.000013741 0.000019024 6 7 0.000000072 -0.000043440 0.000051000 7 7 0.000002921 0.000009223 -0.000006345 8 7 0.000037819 -0.000002299 -0.000022152 9 7 0.000004855 -0.000002169 0.000002722 10 6 0.000120002 -0.000018574 0.000086735 11 6 -0.000089277 0.000049075 -0.000082657 12 6 -0.000003930 0.000002484 0.000022219 13 6 0.000006281 -0.000006443 -0.000000001 14 6 -0.000010115 -0.000009853 0.000006704 15 6 0.000005774 -0.000019144 -0.000001394 16 6 -0.000016875 0.000013281 -0.000044348 17 6 -0.000019859 0.000004814 0.000009372 18 6 0.000039043 -0.000022644 0.000061597 19 6 -0.000003965 0.000004076 -0.000006838 20 6 0.000002382 0.000011313 -0.000018072 21 6 -0.000005246 0.000009654 0.000003617 22 6 -0.000008125 0.000005111 0.000004347 23 6 0.000000647 0.000005121 -0.000008640 24 6 0.000005611 0.000015519 -0.000033228 25 6 0.000025792 0.000010308 -0.000033448 26 6 -0.000003256 -0.000009311 0.000000407 27 6 0.000025320 -0.000030492 -0.000016241 28 6 0.000022030 -0.000010475 -0.000014447 29 6 0.000003163 0.000000773 -0.000000538 30 6 -0.000014139 0.000013536 -0.000009770 31 6 -0.000033805 0.000012626 0.000002137 32 1 -0.000021767 -0.000018311 -0.000006729 33 1 0.000002515 0.000006591 0.000009023 34 1 0.000024931 -0.000004594 0.000001740 35 1 -0.000009903 0.000010659 -0.000008878 36 1 0.000008394 0.000001662 -0.000011533 37 1 -0.000002415 0.000000432 0.000003555 38 1 -0.000014326 0.000004482 -0.000004062 39 1 -0.000004043 0.000010661 -0.000020220 40 1 0.000002059 0.000016637 -0.000020290 41 1 0.000011959 -0.000009969 0.000003607 42 1 -0.000002122 0.000003642 0.000015356 43 1 0.000006128 -0.000010281 0.000023916 44 1 -0.000018510 0.000009605 0.000001178 45 1 0.000003833 -0.000008350 0.000010309 46 1 0.000009976 0.000000860 0.000003709 47 1 0.000009111 0.000010301 -0.000005533 48 1 -0.000007749 -0.000017734 -0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120002 RMS 0.000023792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354793 RMS 0.000065495 Search for a local minimum. Step number 1 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00387 0.00499 0.00766 Eigenvalues --- 0.01121 0.01245 0.01264 0.01465 0.01619 Eigenvalues --- 0.01679 0.01702 0.01755 0.01755 0.01804 Eigenvalues --- 0.01971 0.02048 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02158 0.02174 0.02175 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02218 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02320 Eigenvalues --- 0.02425 0.02474 0.02512 0.04030 0.04274 Eigenvalues --- 0.04724 0.04984 0.05383 0.05571 0.05667 Eigenvalues --- 0.05815 0.05942 0.07327 0.09492 0.12809 Eigenvalues --- 0.15997 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16266 Eigenvalues --- 0.16627 0.17356 0.17936 0.22000 0.22001 Eigenvalues --- 0.22380 0.22962 0.23131 0.23499 0.23678 Eigenvalues --- 0.23944 0.24000 0.24598 0.24867 0.24974 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26538 0.27618 0.29547 Eigenvalues --- 0.30219 0.30348 0.32378 0.33517 0.34259 Eigenvalues --- 0.34441 0.34447 0.34492 0.34501 0.34556 Eigenvalues --- 0.35252 0.35393 0.35396 0.35438 0.35487 Eigenvalues --- 0.35532 0.35681 0.35685 0.35862 0.35938 Eigenvalues --- 0.36497 0.39159 0.41444 0.41686 0.42253 Eigenvalues --- 0.42786 0.43089 0.44726 0.45107 0.45160 Eigenvalues --- 0.46464 0.46651 0.46692 0.46920 0.47146 Eigenvalues --- 0.47660 0.48009 0.48343 0.48493 0.50717 Eigenvalues --- 0.52719 0.53017 0.53549 0.56566 0.57528 Eigenvalues --- 0.61021 0.62975 1.22351 RFO step: Lambda=-1.87025354D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03430137 RMS(Int)= 0.00010435 Iteration 2 RMS(Cart)= 0.00028996 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 0.00005 0.00000 0.00015 0.00015 3.30108 R2 3.23871 0.00010 0.00000 0.00034 0.00034 3.23905 R3 2.57217 0.00002 0.00000 0.00004 0.00004 2.57221 R4 2.53766 -0.00002 0.00000 -0.00004 -0.00004 2.53763 R5 2.65595 0.00006 0.00000 0.00014 0.00014 2.65609 R6 1.83638 0.00000 0.00000 0.00000 0.00000 1.83638 R7 2.56755 0.00008 0.00000 0.00014 0.00014 2.56768 R8 2.55514 0.00004 0.00000 0.00007 0.00007 2.55521 R9 2.72712 -0.00003 0.00000 -0.00008 -0.00008 2.72704 R10 2.50522 0.00001 0.00000 0.00001 0.00001 2.50523 R11 2.56785 0.00008 0.00000 0.00016 0.00016 2.56801 R12 2.49393 0.00008 0.00000 0.00013 0.00013 2.49406 R13 2.46688 -0.00013 0.00000 -0.00022 -0.00022 2.46666 R14 2.60490 -0.00015 0.00000 -0.00032 -0.00032 2.60458 R15 2.20826 0.00001 0.00000 0.00000 0.00000 2.20826 R16 2.04298 -0.00002 0.00000 -0.00006 -0.00006 2.04292 R17 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R18 2.92980 0.00003 0.00000 0.00011 0.00011 2.92992 R19 2.06591 0.00002 0.00000 0.00006 0.00006 2.06597 R20 2.06507 0.00001 0.00000 0.00003 0.00003 2.06510 R21 2.95450 -0.00005 0.00000 -0.00020 -0.00020 2.95430 R22 2.87276 -0.00006 0.00000 -0.00018 -0.00018 2.87258 R23 2.88876 0.00002 0.00000 0.00007 0.00007 2.88883 R24 2.83457 -0.00016 0.00000 -0.00049 -0.00049 2.83408 R25 2.06894 0.00002 0.00000 0.00005 0.00005 2.06899 R26 2.06403 0.00001 0.00000 0.00002 0.00002 2.06405 R27 2.06492 -0.00001 0.00000 -0.00004 -0.00004 2.06488 R28 2.06582 -0.00000 0.00000 -0.00001 -0.00001 2.06581 R29 2.59845 0.00006 0.00000 0.00013 0.00013 2.59858 R30 2.04178 -0.00001 0.00000 -0.00004 -0.00004 2.04174 R31 2.76611 -0.00012 0.00000 -0.00033 -0.00033 2.76579 R32 2.69325 -0.00000 0.00000 -0.00001 -0.00001 2.69324 R33 2.65173 -0.00002 0.00000 -0.00006 -0.00006 2.65167 R34 2.65036 -0.00000 0.00000 -0.00001 -0.00001 2.65036 R35 2.61437 -0.00001 0.00000 -0.00002 -0.00002 2.61434 R36 2.05268 0.00000 0.00000 0.00001 0.00001 2.05269 R37 2.65268 0.00005 0.00000 0.00011 0.00011 2.65279 R38 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R39 2.65009 0.00003 0.00000 0.00006 0.00006 2.65015 R40 2.61732 -0.00006 0.00000 -0.00013 -0.00013 2.61719 R41 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R42 2.04970 0.00002 0.00000 0.00006 0.00006 2.04976 R43 2.63728 0.00002 0.00000 0.00004 0.00004 2.63732 R44 2.63825 0.00001 0.00000 0.00003 0.00003 2.63827 R45 2.62122 -0.00003 0.00000 -0.00006 -0.00006 2.62116 R46 2.04584 0.00002 0.00000 0.00005 0.00005 2.04588 R47 2.62163 0.00003 0.00000 0.00005 0.00005 2.62169 R48 2.62815 0.00003 0.00000 0.00006 0.00006 2.62821 R49 2.04820 -0.00001 0.00000 -0.00004 -0.00004 2.04816 R50 2.61789 -0.00002 0.00000 -0.00003 -0.00003 2.61786 R51 2.04891 -0.00002 0.00000 -0.00005 -0.00005 2.04885 A1 1.55816 -0.00007 0.00000 -0.00020 -0.00020 1.55795 A2 1.86458 0.00004 0.00000 0.00027 0.00027 1.86485 A3 1.91419 0.00003 0.00000 0.00012 0.00012 1.91431 A4 2.09560 -0.00012 0.00000 -0.00050 -0.00050 2.09510 A5 2.26876 0.00009 0.00000 0.00035 0.00035 2.26911 A6 1.77307 0.00002 0.00000 0.00008 0.00008 1.77315 A7 1.77867 0.00006 0.00000 0.00026 0.00026 1.77893 A8 1.95703 0.00005 0.00000 0.00008 0.00008 1.95711 A9 2.02585 -0.00005 0.00000 -0.00021 -0.00021 2.02563 A10 2.11298 0.00001 0.00000 0.00001 0.00001 2.11299 A11 2.14433 0.00004 0.00000 0.00020 0.00020 2.14453 A12 1.93289 -0.00006 0.00000 -0.00025 -0.00025 1.93264 A13 2.14041 0.00004 0.00000 0.00015 0.00015 2.14056 A14 2.20986 0.00003 0.00000 0.00010 0.00010 2.20996 A15 1.95561 0.00001 0.00000 0.00005 0.00005 1.95567 A16 1.90850 0.00004 0.00000 0.00089 0.00089 1.90940 A17 1.85688 -0.00005 0.00000 -0.00093 -0.00093 1.85595 A18 1.92833 0.00002 0.00000 0.00058 0.00058 1.92891 A19 1.91797 -0.00002 0.00000 -0.00063 -0.00063 1.91734 A20 1.89435 0.00000 0.00000 -0.00002 -0.00002 1.89433 A21 1.91935 -0.00001 0.00000 -0.00052 -0.00052 1.91882 A22 1.92651 0.00001 0.00000 -0.00038 -0.00038 1.92614 A23 1.86132 -0.00005 0.00000 -0.00013 -0.00013 1.86119 A24 1.91467 -0.00010 0.00000 -0.00065 -0.00065 1.91402 A25 1.90861 0.00009 0.00000 0.00095 0.00095 1.90956 A26 1.93274 0.00006 0.00000 0.00076 0.00076 1.93350 A27 1.93456 0.00010 0.00000 0.00017 0.00016 1.93472 A28 1.93186 -0.00035 0.00000 -0.00285 -0.00285 1.92901 A29 1.88346 0.00010 0.00000 0.00117 0.00117 1.88463 A30 1.92304 0.00016 0.00000 0.00035 0.00035 1.92339 A31 1.90527 -0.00007 0.00000 0.00069 0.00069 1.90596 A32 1.88435 0.00006 0.00000 0.00054 0.00054 1.88489 A33 1.92032 -0.00001 0.00000 -0.00006 -0.00006 1.92025 A34 1.93721 -0.00001 0.00000 -0.00007 -0.00007 1.93714 A35 1.93096 0.00003 0.00000 0.00019 0.00019 1.93115 A36 1.89614 0.00001 0.00000 0.00001 0.00001 1.89616 A37 1.88885 -0.00000 0.00000 0.00002 0.00002 1.88887 A38 1.88918 -0.00001 0.00000 -0.00009 -0.00009 1.88909 A39 1.98562 0.00004 0.00000 0.00013 0.00013 1.98575 A40 2.12811 0.00031 0.00000 0.00129 0.00128 2.12939 A41 2.16943 -0.00035 0.00000 -0.00138 -0.00138 2.16805 A42 1.93292 -0.00002 0.00000 -0.00003 -0.00003 1.93289 A43 2.10565 0.00001 0.00000 0.00004 0.00004 2.10569 A44 2.24442 0.00001 0.00000 0.00002 0.00002 2.24445 A45 1.99102 0.00000 0.00000 0.00001 0.00001 1.99103 A46 2.08855 -0.00030 0.00000 -0.00119 -0.00119 2.08736 A47 2.20357 0.00030 0.00000 0.00120 0.00120 2.20477 A48 2.11664 0.00013 0.00000 0.00052 0.00052 2.11716 A49 2.09737 -0.00020 0.00000 -0.00078 -0.00078 2.09659 A50 2.06917 0.00007 0.00000 0.00026 0.00026 2.06943 A51 2.11220 -0.00005 0.00000 -0.00021 -0.00021 2.11198 A52 2.09378 0.00003 0.00000 0.00012 0.00012 2.09391 A53 2.07712 0.00002 0.00000 0.00009 0.00009 2.07721 A54 2.09435 -0.00000 0.00000 0.00001 0.00001 2.09436 A55 2.10291 -0.00001 0.00000 -0.00011 -0.00011 2.10280 A56 2.08591 0.00002 0.00000 0.00010 0.00010 2.08600 A57 2.09742 -0.00001 0.00000 -0.00004 -0.00004 2.09739 A58 2.10126 -0.00001 0.00000 -0.00007 -0.00007 2.10119 A59 2.08450 0.00002 0.00000 0.00010 0.00010 2.08461 A60 2.09621 -0.00002 0.00000 -0.00011 -0.00011 2.09610 A61 2.08583 0.00004 0.00000 0.00020 0.00020 2.08603 A62 2.10114 -0.00001 0.00000 -0.00009 -0.00009 2.10105 A63 2.10991 -0.00001 0.00000 -0.00005 -0.00005 2.10986 A64 2.07752 -0.00000 0.00000 -0.00003 -0.00003 2.07750 A65 2.09573 0.00001 0.00000 0.00008 0.00008 2.09581 A66 2.10249 -0.00005 0.00000 -0.00018 -0.00018 2.10231 A67 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A68 2.04355 0.00004 0.00000 0.00018 0.00018 2.04372 A69 2.09396 -0.00002 0.00000 -0.00008 -0.00008 2.09387 A70 2.08620 0.00001 0.00000 0.00005 0.00005 2.08625 A71 2.10293 0.00001 0.00000 0.00002 0.00002 2.10295 A72 2.07306 -0.00003 0.00000 -0.00010 -0.00010 2.07295 A73 2.07489 0.00004 0.00000 0.00014 0.00014 2.07503 A74 2.13524 -0.00001 0.00000 -0.00004 -0.00004 2.13520 A75 2.06458 0.00002 0.00000 0.00008 0.00008 2.06467 A76 2.09634 -0.00000 0.00000 -0.00001 -0.00001 2.09633 A77 2.12226 -0.00001 0.00000 -0.00007 -0.00007 2.12219 A78 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A79 2.12232 0.00002 0.00000 0.00012 0.00012 2.12244 A80 2.08005 -0.00002 0.00000 -0.00012 -0.00012 2.07994 A81 2.08290 0.00002 0.00000 0.00007 0.00007 2.08298 A82 2.05196 0.00001 0.00000 0.00005 0.00005 2.05201 A83 2.14824 -0.00003 0.00000 -0.00013 -0.00013 2.14811 A84 3.13954 0.00000 0.00000 0.00008 0.00008 3.13962 A85 3.14417 -0.00000 0.00000 -0.00005 -0.00005 3.14412 D1 -0.00096 0.00001 0.00000 -0.00036 -0.00036 -0.00132 D2 3.13321 0.00009 0.00000 0.00577 0.00577 3.13898 D3 0.00506 0.00002 0.00000 0.00090 0.00090 0.00596 D4 -3.11719 -0.00002 0.00000 -0.00100 -0.00100 -3.11819 D5 1.12709 -0.00007 0.00000 -0.00101 -0.00101 1.12607 D6 -0.98783 0.00005 0.00000 0.00038 0.00038 -0.98745 D7 -3.08841 0.00000 0.00000 -0.00024 -0.00024 -3.08865 D8 0.01234 -0.00001 0.00000 -0.00036 -0.00036 0.01198 D9 3.06072 -0.00001 0.00000 -0.00071 -0.00071 3.06002 D10 -0.01536 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-1.03410 -0.00004 0.00000 0.01105 0.01105 -1.02305 D48 -0.04534 0.00000 0.00000 -0.00003 -0.00003 -0.04537 D49 3.14061 0.00000 0.00000 0.00013 0.00013 3.14074 D50 2.02936 0.00001 0.00000 -0.00022 -0.00022 2.02915 D51 -1.06787 0.00002 0.00000 -0.00006 -0.00006 -1.06793 D52 -2.14191 -0.00002 0.00000 0.00008 0.00008 -2.14183 D53 1.04405 -0.00002 0.00000 0.00023 0.00023 1.04428 D54 1.00940 -0.00013 0.00000 -0.00201 -0.00201 1.00739 D55 3.10872 -0.00014 0.00000 -0.00208 -0.00208 3.10665 D56 -1.07684 -0.00014 0.00000 -0.00211 -0.00211 -1.07895 D57 -1.13500 0.00013 0.00000 0.00125 0.00125 -1.13375 D58 0.96432 0.00013 0.00000 0.00118 0.00119 0.96551 D59 3.06194 0.00012 0.00000 0.00115 0.00115 3.06309 D60 3.08170 0.00001 0.00000 -0.00003 -0.00003 3.08166 D61 -1.10216 0.00001 0.00000 -0.00010 -0.00010 -1.10226 D62 0.99546 0.00000 0.00000 -0.00013 -0.00013 0.99532 D63 2.32850 -0.00001 0.00000 0.00364 0.00364 2.33214 D64 -0.82132 0.00008 0.00000 0.01044 0.01044 -0.81088 D65 -1.80870 -0.00001 0.00000 0.00215 0.00215 -1.80655 D66 1.32466 0.00008 0.00000 0.00895 0.00895 1.33361 D67 0.27058 0.00003 0.00000 0.00352 0.00352 0.27409 D68 -2.87924 0.00012 0.00000 0.01032 0.01032 -2.86893 D69 -0.00817 -0.00004 0.00000 -0.00127 -0.00128 -0.00944 D70 -3.13931 -0.00006 0.00000 -0.00327 -0.00327 3.14060 D71 3.11213 0.00001 0.00000 0.00082 0.00082 3.11295 D72 -0.01901 -0.00002 0.00000 -0.00118 -0.00118 -0.02020 D73 2.98821 -0.00001 0.00000 -0.00050 -0.00050 2.98771 D74 -0.15642 0.00002 0.00000 0.00126 0.00126 -0.15516 D75 -0.16436 0.00002 0.00000 0.00161 0.00161 -0.16276 D76 2.97419 0.00005 0.00000 0.00336 0.00336 2.97756 D77 3.13187 0.00003 0.00000 0.00137 0.00137 3.13325 D78 -0.02384 0.00002 0.00000 0.00113 0.00113 -0.02271 D79 -0.00673 -0.00001 0.00000 -0.00035 -0.00035 -0.00708 D80 3.12074 -0.00001 0.00000 -0.00059 -0.00060 3.12015 D81 -3.13348 -0.00003 0.00000 -0.00148 -0.00148 -3.13496 D82 0.00167 -0.00002 0.00000 -0.00089 -0.00089 0.00079 D83 0.00516 0.00000 0.00000 0.00022 0.00022 0.00539 D84 3.14031 0.00002 0.00000 0.00082 0.00082 3.14114 D85 0.00322 0.00000 0.00000 0.00024 0.00024 0.00346 D86 3.13861 -0.00000 0.00000 -0.00001 -0.00001 3.13861 D87 -3.12439 0.00001 0.00000 0.00047 0.00048 -3.12391 D88 0.01101 0.00000 0.00000 0.00023 0.00023 0.01124 D89 -3.14107 -0.00000 0.00000 -0.00024 -0.00024 -3.14130 D90 0.00195 -0.00000 0.00000 0.00001 0.00001 0.00196 D91 0.00666 0.00000 0.00000 0.00001 0.00001 0.00667 D92 -3.13351 0.00000 0.00000 0.00026 0.00026 -3.13325 D93 3.13953 0.00000 0.00000 0.00011 0.00011 3.13964 D94 -0.00078 -0.00000 0.00000 -0.00010 -0.00010 -0.00088 D95 -0.00349 -0.00000 0.00000 -0.00014 -0.00014 -0.00363 D96 3.13939 -0.00001 0.00000 -0.00035 -0.00035 3.13904 D97 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D98 -3.13520 -0.00001 0.00000 -0.00058 -0.00058 -3.13578 D99 3.14018 0.00001 0.00000 0.00023 0.00023 3.14041 D100 0.00510 -0.00001 0.00000 -0.00037 -0.00037 0.00472 D101 -3.09966 0.00001 0.00000 0.00065 0.00065 -3.09900 D102 0.02650 0.00000 0.00000 0.00023 0.00023 0.02674 D103 -0.00013 0.00001 0.00000 0.00050 0.00050 0.00037 D104 3.12603 0.00000 0.00000 0.00008 0.00008 3.12611 D105 -0.02954 -0.00001 0.00000 -0.00041 -0.00041 -0.02995 D106 3.09761 -0.00001 0.00000 -0.00055 -0.00055 3.09706 D107 -3.12819 -0.00001 0.00000 -0.00025 -0.00025 -3.12844 D108 -0.00103 -0.00001 0.00000 -0.00039 -0.00039 -0.00142 D109 3.14122 -0.00001 0.00000 -0.00058 -0.00058 3.14064 D110 0.00148 -0.00001 0.00000 -0.00026 -0.00026 0.00122 D111 0.01521 -0.00000 0.00000 -0.00016 -0.00016 0.01506 D112 -3.12453 0.00000 0.00000 0.00016 0.00016 -3.12437 D113 -3.14138 0.00000 0.00000 0.00020 0.00020 -3.14117 D114 -0.00175 0.00000 0.00000 0.00014 0.00014 -0.00161 D115 -0.00164 -0.00000 0.00000 -0.00011 -0.00011 -0.00175 D116 3.13799 -0.00000 0.00000 -0.00017 -0.00017 3.13782 D117 0.00047 0.00001 0.00000 0.00023 0.00023 0.00069 D118 3.14050 0.00000 0.00000 0.00003 0.00003 3.14053 D119 -3.13913 0.00001 0.00000 0.00029 0.00029 -3.13884 D120 0.00091 0.00000 0.00000 0.00009 0.00009 0.00100 D121 3.12827 -0.00000 0.00000 -0.00012 -0.00012 3.12815 D122 0.00087 0.00000 0.00000 0.00003 0.00003 0.00090 D123 -0.01181 0.00000 0.00000 0.00008 0.00008 -0.01173 D124 -3.13921 0.00000 0.00000 0.00022 0.00022 -3.13898 Item Value Threshold Converged? Maximum Force 0.000355 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.179913 0.000006 NO RMS Displacement 0.034381 0.000004 NO Predicted change in Energy=-9.387211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966097 7.968128 6.658084 2 9 0 -2.063890 10.792686 2.888264 3 9 0 2.305551 9.600432 -0.104099 4 8 0 1.092953 8.372783 4.356975 5 7 0 1.157154 11.089998 5.095128 6 7 0 2.161903 10.764755 5.950069 7 7 0 2.824957 12.395163 4.504653 8 7 0 -0.481117 7.347245 6.475947 9 7 0 3.733696 4.324220 12.077865 10 6 0 3.127188 11.580327 5.549349 11 6 0 1.578431 12.050408 4.241623 12 6 0 -0.080919 10.349018 5.120103 13 6 0 -0.059891 9.147217 4.140761 14 6 0 -1.344201 8.279535 4.345051 15 6 0 -1.329503 7.060292 3.423006 16 6 0 -1.463499 7.845569 5.775656 17 6 0 -2.187676 7.302483 8.032453 18 6 0 -0.865814 7.036547 7.762470 19 6 0 2.952929 4.790046 11.343734 20 6 0 0.111141 6.466653 8.691385 21 6 0 -0.185114 6.306766 10.053608 22 6 0 0.739434 5.758304 10.924434 23 6 0 1.997813 5.355824 10.449950 24 6 0 2.306153 5.517316 9.091431 25 6 0 1.372611 6.065673 8.227771 26 6 0 0.022397 9.660881 2.712445 27 6 0 1.135494 9.374505 1.920779 28 6 0 1.223384 9.890398 0.636233 29 6 0 0.234706 10.696625 0.091058 30 6 0 -0.880470 10.989489 0.868817 31 6 0 -0.965723 10.471687 2.150886 32 1 0 4.090027 11.589014 6.040847 33 1 0 0.945088 12.460498 3.465318 34 1 0 1.019922 8.002949 5.252647 35 1 0 -2.213446 8.901005 4.106481 36 1 0 -2.737031 7.129169 8.946524 37 1 0 -1.147757 6.628019 10.440944 38 1 0 0.502363 5.641151 11.976725 39 1 0 3.279266 5.208883 8.723724 40 1 0 1.609409 6.185475 7.176051 41 1 0 1.932323 8.761288 2.322181 42 1 0 0.342185 11.083257 -0.915757 43 1 0 -1.684375 11.614684 0.496833 44 1 0 -0.910883 11.020600 4.884806 45 1 0 -0.203974 9.990485 6.145060 46 1 0 -0.434532 6.462171 3.608154 47 1 0 -2.209010 6.433466 3.588918 48 1 0 -1.322917 7.369922 2.374613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796212 0.000000 3 F 8.728220 5.428418 0.000000 4 O 4.683453 4.240129 4.783168 0.000000 5 N 5.402788 3.915835 5.528977 2.816425 0.000000 6 N 5.883775 5.218501 6.166785 3.066290 1.358760 7 N 7.600803 5.392723 5.414878 4.381915 2.198563 8 N 2.567839 5.219934 7.492622 2.831867 4.312633 9 N 9.356245 12.645230 13.352089 9.109147 10.058477 10 C 7.169756 5.886343 6.046201 3.980980 2.080329 11 C 6.569401 4.084108 5.041466 3.711323 1.352158 12 C 4.044537 3.018297 5.792056 2.421950 1.443088 13 C 4.021592 2.879640 4.880528 1.405540 2.483227 14 C 2.842119 2.992676 5.904270 2.438966 3.836417 15 C 3.737424 3.841359 5.666251 2.909162 5.021752 16 C 1.746855 4.169292 7.201167 2.970868 4.225786 17 C 1.714034 6.217677 9.574609 5.041548 5.844745 18 C 2.549255 6.269119 8.860812 4.149662 5.257146 19 C 8.190872 11.519337 12.434299 8.069097 9.053137 20 C 3.982228 7.557879 9.591484 4.835742 5.950003 21 C 4.692928 8.659990 10.964974 6.193021 7.019083 22 C 6.067621 9.888562 11.783175 7.077570 7.910895 23 C 6.770730 10.160511 11.379778 6.858947 7.890601 24 C 6.302720 9.241541 10.061293 5.660444 6.953087 25 C 4.990755 7.916093 9.098624 4.514868 5.924839 26 C 5.231117 2.380019 3.626205 2.347289 3.001205 27 C 6.422072 3.630884 2.349513 2.634446 3.608307 28 C 7.583506 4.085577 1.342855 4.020458 4.617918 29 C 7.798440 3.621758 2.351197 4.933039 5.103564 30 C 6.855223 2.348911 3.609262 4.786313 4.692944 31 C 5.530293 1.361153 4.067589 3.675645 3.682047 32 H 7.954916 6.960144 6.700684 4.707655 3.121721 33 H 6.758145 3.488343 4.771957 4.186446 2.139981 34 H 4.226678 4.783601 5.735811 0.971772 3.094111 35 H 2.819117 2.254967 6.216070 3.357683 4.138848 36 H 2.448118 7.111750 10.651224 6.105679 6.759150 37 H 4.405937 8.673334 11.487319 6.714139 7.334823 38 H 6.762617 10.757513 12.840316 8.116108 8.801993 39 H 7.133363 9.684047 9.907789 5.818826 7.228941 40 H 4.937752 7.287293 8.071378 3.605307 5.346880 41 H 6.589664 4.518489 2.594282 2.235142 3.703108 42 H 8.832430 4.510455 2.590823 5.975953 6.065884 43 H 7.273321 2.557080 4.509750 5.755359 5.430829 44 H 4.084851 2.316796 6.103400 3.362275 2.079863 45 H 3.461568 3.835300 6.745506 2.737924 2.040578 46 H 4.240141 4.682565 5.580105 2.558199 5.114816 47 H 3.513993 4.417554 6.636966 3.905614 5.939952 48 H 4.626663 3.539519 4.927979 3.282060 5.233634 6 7 8 9 10 6 N 0.000000 7 N 2.277519 0.000000 8 N 4.352181 6.348039 0.000000 9 N 9.027786 11.104930 7.634449 0.000000 10 C 1.325710 1.358930 5.638921 9.779595 0.000000 11 C 2.216333 1.319798 5.599436 11.213646 2.080811 12 C 2.427331 3.606882 3.317998 9.962928 3.462993 13 C 3.290349 4.359348 2.978326 10.032459 4.249896 14 C 4.587501 5.860524 2.480887 10.061112 5.686728 15 C 5.683222 6.847652 3.181596 10.393684 6.694337 16 C 4.657855 6.380055 1.305300 8.895425 5.922334 17 C 5.936539 7.969143 2.310207 7.765183 7.260408 18 C 5.133363 7.276670 1.378284 6.865482 6.441111 19 C 8.087923 10.228744 6.482845 1.168563 8.928223 20 C 5.494918 7.748597 2.456497 5.401960 6.717037 21 C 6.497783 8.770405 3.737629 4.835822 7.685709 22 C 7.199464 9.466303 4.878885 3.514627 8.275799 23 C 7.037925 9.251108 5.089552 2.593763 8.002238 24 C 6.117563 8.283264 4.237719 3.518544 7.069691 25 C 5.281315 7.485543 2.854403 4.840518 6.376824 26 C 4.034630 4.306117 4.446391 11.400211 4.622989 27 C 4.384232 4.319151 5.241448 11.637115 4.690311 28 C 5.466458 4.878889 6.593574 12.969000 5.533447 29 C 6.168204 5.392054 7.245520 14.019060 6.240218 30 C 5.926691 5.378235 6.698159 13.833261 6.190137 31 C 4.929677 4.858932 5.357531 12.586533 5.434201 32 H 2.098882 2.147131 6.251182 9.452503 1.081066 33 H 3.245022 2.149044 6.102730 12.171743 3.143158 34 H 3.068892 4.807202 2.044389 8.214696 4.162480 35 H 5.100594 6.144362 3.321070 10.947987 6.146788 36 H 6.796749 8.854187 3.352679 7.716434 8.108186 37 H 6.945099 9.180520 4.084470 5.640531 8.168733 38 H 8.082449 10.336488 5.842649 3.490852 9.136448 39 H 6.309468 8.345632 4.874994 3.498486 7.120048 40 H 4.772640 6.868344 2.492018 5.657265 5.835601 41 H 4.150681 4.331861 5.007792 10.867654 4.448516 42 H 7.110020 6.104596 8.323034 15.034000 7.056976 43 H 6.727111 6.083243 7.443701 14.718243 6.977122 44 H 3.262248 3.998805 4.026160 10.869854 4.130488 45 H 2.496976 4.200932 2.678249 9.100000 3.738864 46 H 5.544211 6.828497 3.001627 9.678893 6.530667 47 H 6.590902 7.856286 3.486480 10.574824 7.668668 48 H 6.037611 6.855288 4.186894 11.357762 6.899992 11 12 13 14 15 11 C 0.000000 12 C 2.533752 0.000000 13 C 3.335085 1.550445 0.000000 14 C 4.771997 2.545456 1.563349 0.000000 15 C 5.833307 3.905742 2.546044 1.528705 0.000000 16 C 5.411771 2.934030 2.517396 1.499729 2.483863 17 C 7.148199 4.711855 4.803726 3.906790 4.694904 18 C 6.596173 4.309365 4.268632 3.667782 4.364232 19 C 10.249004 8.879188 8.941188 8.923196 9.286074 20 C 7.289146 5.278608 5.284209 4.929014 5.493968 21 C 8.359347 6.378881 6.560915 6.150034 6.770695 22 C 9.217074 7.445663 7.625082 7.347546 7.889683 23 C 9.139839 7.593443 7.642949 7.548969 7.959534 24 C 8.168935 6.694393 6.579018 6.594168 6.908676 25 C 7.193663 5.487932 5.315226 5.230465 5.601469 26 C 3.235655 2.506197 1.520102 2.537935 3.015890 27 C 3.569729 3.558793 2.531585 3.636611 3.699794 28 C 4.217883 4.692188 3.805368 4.789854 4.721529 29 C 4.567878 5.050915 4.345980 5.141179 5.174122 30 C 4.306688 4.372976 3.843558 4.432054 4.707877 31 C 3.651884 3.100673 2.556238 3.124601 3.658994 32 H 3.123813 4.447713 5.176342 6.584771 7.532179 33 H 1.082564 2.872169 3.527611 4.847188 5.859845 34 H 4.209042 2.594891 1.926561 2.547412 3.123457 35 H 4.931058 2.769809 2.167855 1.094864 2.153304 36 H 8.060888 5.662496 5.859605 4.943367 5.700451 37 H 8.675597 6.579918 6.871835 6.318703 7.033587 38 H 10.102886 8.337715 8.602963 8.283316 8.862043 39 H 8.353953 7.120247 6.903911 7.069521 7.264026 40 H 6.558145 4.941581 4.557572 4.596027 4.846428 41 H 3.824631 3.795048 2.724901 3.880682 3.839884 42 H 5.390941 6.095058 5.429391 6.195228 6.148467 43 H 4.985901 5.054464 4.691008 5.103697 5.425026 44 H 2.769634 1.093264 2.188002 2.827107 4.242186 45 H 3.323149 1.092806 2.179238 2.732672 4.154808 46 H 5.973416 4.185524 2.762879 2.161788 1.092246 47 H 6.805937 4.712202 3.505380 2.174305 1.092690 48 H 5.814679 4.237368 2.805938 2.170363 1.093179 16 17 18 19 20 16 C 0.000000 17 C 2.431565 0.000000 18 C 2.226921 1.375112 0.000000 19 C 7.735926 6.610805 5.696930 0.000000 20 C 3.589203 2.533252 1.463593 4.233406 0.000000 21 C 4.722611 3.014428 2.499049 3.716474 1.403204 22 C 5.976580 4.395000 3.769449 2.452120 2.425493 23 C 6.326810 5.210767 4.271737 1.425202 2.808206 24 C 5.534022 4.950026 3.759730 2.453592 2.424738 25 C 4.150231 3.774055 2.483877 3.719389 1.402508 26 C 3.858304 6.224866 5.760105 10.334999 6.779285 27 C 4.894127 7.258739 6.602775 10.635432 7.439490 28 C 6.149336 8.546151 7.955657 11.985637 8.822958 29 C 6.582330 8.969609 8.570757 12.996120 9.585070 30 C 5.856725 8.162137 7.946598 12.761345 9.090210 31 C 4.503691 6.791896 6.580277 11.495448 7.744550 32 H 6.702638 7.858142 6.946172 8.697101 7.006816 33 H 5.695307 7.568226 7.152911 11.177508 7.995838 34 H 2.542771 4.301936 3.284683 7.152664 3.874404 35 H 2.112465 4.239008 4.319557 9.796389 5.687804 36 H 3.491350 1.080443 2.216307 6.602557 2.935321 37 H 4.831877 2.708720 2.724079 4.583536 2.161439 38 H 6.868576 5.055059 4.645318 2.670268 3.409980 39 H 6.175519 5.894784 4.630988 2.673270 3.408819 40 H 3.762949 4.049566 2.682339 4.595851 2.149443 41 H 4.929161 7.190946 6.356182 9.909632 7.010621 42 H 7.649714 10.038172 9.651256 14.025534 10.661313 43 H 6.490068 8.696778 8.626637 13.628482 9.842601 44 H 3.343624 5.036097 4.914841 9.770701 6.022708 45 H 2.514663 3.837015 3.432172 8.002301 4.358953 46 H 2.769589 4.832603 4.215952 8.608722 5.112437 47 H 2.707701 4.527764 4.425655 9.459578 5.605299 48 H 3.437018 5.723941 5.417480 10.265659 6.540186 21 22 23 24 25 21 C 0.000000 22 C 1.383452 0.000000 23 C 2.413824 1.403796 0.000000 24 C 2.784856 2.423342 1.402400 0.000000 25 C 2.412118 2.787002 2.415127 1.384956 0.000000 26 C 8.073774 9.120363 9.072198 7.942048 6.720671 27 C 8.791924 9.710797 9.467848 8.225971 7.126201 28 C 10.174145 11.097544 10.838410 9.580532 8.501896 29 C 10.894930 11.916535 11.787253 10.588807 9.431153 30 C 10.333044 11.450102 11.481324 10.378373 9.136441 31 C 8.967102 10.104389 10.189654 9.133571 7.861888 32 H 7.891846 8.311021 7.916452 7.025225 6.532556 33 H 9.085777 10.029961 10.018468 9.039547 7.984831 34 H 5.232434 6.106249 5.914008 4.750686 3.567743 35 H 6.797979 8.067252 8.398964 7.531656 6.154993 36 H 2.900735 4.228145 5.274826 5.296487 4.305437 37 H 1.086239 2.133461 3.393106 3.870961 3.400973 38 H 2.148034 1.085009 2.156113 3.404984 3.871977 39 H 3.869866 3.405251 2.154895 1.085029 2.148346 40 H 3.393428 3.871654 3.399645 2.144893 1.084684 41 H 8.383506 9.189105 8.812610 7.515706 6.515797 42 H 11.975803 12.988574 12.834480 11.618118 10.480555 43 H 11.034207 12.202742 12.320567 11.268066 9.995203 44 H 7.033028 8.178778 8.457010 7.637483 6.398520 45 H 5.370930 6.453200 6.697763 5.915326 4.714600 46 H 6.452149 7.443224 7.345098 6.202453 4.976328 47 H 6.775280 7.934669 8.119878 7.176606 5.872158 48 H 7.835296 8.941479 8.960742 7.856076 6.574678 26 27 28 29 30 26 C 0.000000 27 C 1.395611 0.000000 28 C 2.409502 1.387057 0.000000 29 C 2.826572 2.430493 1.387337 0.000000 30 C 2.445267 2.789069 2.385015 1.390789 0.000000 31 C 1.396114 2.381568 2.724749 2.394685 1.385312 32 H 5.598354 5.532475 6.349235 7.145617 7.198275 33 H 3.042373 3.456184 3.832308 3.873180 3.498335 34 H 3.193184 3.604979 4.991507 5.874901 5.634615 35 H 2.742215 4.027020 4.983304 5.034016 4.076894 36 H 7.272397 8.330611 9.610942 9.998862 9.143208 37 H 8.384343 9.238486 10.601782 11.206466 10.522332 38 H 10.110168 10.745271 12.131889 12.918922 12.405748 39 H 8.158613 8.260038 9.568215 10.672749 10.602753 40 H 5.875444 6.165420 7.526267 8.511017 8.310190 41 H 2.146949 1.082634 2.149396 3.406662 3.871557 42 H 3.910149 3.405158 2.146648 1.083841 2.165267 43 H 3.411650 3.872684 3.383439 2.165723 1.084207 44 H 2.727453 3.960144 4.887005 4.939367 4.016225 45 H 3.455825 4.474165 5.691620 6.110811 5.412430 46 H 3.353033 3.714015 4.830502 5.545128 5.310315 47 H 4.020397 4.755850 5.696495 6.031691 5.470038 48 H 2.678151 3.204388 3.982263 4.325247 3.945180 31 32 33 34 35 31 C 0.000000 32 H 6.476173 0.000000 33 H 3.055208 4.157339 0.000000 34 H 4.433776 4.786092 4.803113 0.000000 35 H 2.801465 7.120459 4.801814 3.546106 0.000000 36 H 7.777574 8.656900 8.486737 5.340685 5.180691 37 H 9.139583 8.450249 9.330443 5.788582 6.813778 38 H 11.047011 9.136907 10.915290 7.145571 8.941085 39 H 9.429699 6.968590 9.256627 4.995980 8.069732 40 H 7.089090 6.053131 7.320299 2.711123 5.604515 41 H 3.369491 5.145891 3.995691 3.161516 4.515600 42 H 3.389534 7.918108 4.631858 6.927975 6.042876 43 H 2.135134 8.005027 4.054798 6.555580 4.546816 44 H 2.789019 5.164168 2.744610 3.601324 2.606749 45 H 4.094537 4.583077 3.821298 2.498924 3.062801 46 H 4.299071 7.257696 6.156597 2.682124 3.059539 47 H 4.463287 8.501147 6.803582 3.956927 2.521238 48 H 3.130270 7.780872 5.678684 3.764664 2.477221 36 37 38 39 40 36 H 0.000000 37 H 2.238355 0.000000 38 H 4.678674 2.460778 0.000000 39 H 6.319254 4.955938 4.298845 0.000000 40 H 4.787137 4.296200 4.956643 2.477386 0.000000 41 H 8.267321 8.941590 10.246475 7.444030 5.504465 42 H 11.062594 12.289984 13.994937 11.664232 9.543138 43 H 9.624200 11.137330 13.124513 11.547890 9.216143 44 H 5.914018 7.086716 9.012827 8.128388 5.914399 45 H 4.738324 5.536382 7.309168 6.453386 4.339286 46 H 5.851887 6.871914 8.460782 6.444539 4.121183 47 H 5.428329 6.936451 8.850684 7.614920 5.244936 48 H 6.726641 8.102271 9.925767 8.133965 5.749371 41 42 43 44 45 41 H 0.000000 42 H 4.290026 0.000000 43 H 4.955226 2.526810 0.000000 44 H 4.444699 5.934697 4.495056 0.000000 45 H 4.548526 7.165722 6.060699 1.774569 0.000000 46 H 3.541422 6.513332 6.147424 4.757733 4.351787 47 H 4.916708 6.958538 6.056505 4.940269 4.817304 48 H 3.540513 5.233350 4.655611 4.449526 4.726061 46 47 48 46 H 0.000000 47 H 1.774814 0.000000 48 H 1.770555 1.771058 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2376514 0.0728333 0.0650000 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.5359055032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3127.5312757009 Hartrees. 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-54107.chk" B after Tr= 0.022599 -0.003680 0.004579 Rot= 1.000000 0.000152 0.000187 -0.000610 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27399840 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000048864 -0.000077414 -0.000031687 2 9 0.000029635 -0.000012120 -0.000000870 3 9 0.000011776 0.000000963 -0.000009844 4 8 0.000048024 -0.000156631 -0.000133125 5 7 -0.000120042 0.000120233 -0.000125930 6 7 -0.000058100 -0.000080017 -0.000046500 7 7 0.000058339 0.000018199 0.000003875 8 7 -0.000108386 -0.000149903 -0.000112163 9 7 -0.000004216 -0.000000053 -0.000004242 10 6 -0.000026009 0.000061509 -0.000040013 11 6 0.000037624 -0.000137965 0.000051842 12 6 0.000056622 0.000161360 0.000246071 13 6 0.000115346 -0.000026769 0.000015920 14 6 -0.000025773 -0.000174342 0.000011661 15 6 -0.000016597 0.000057416 -0.000043889 16 6 -0.000211823 -0.000039452 0.000055591 17 6 0.000086624 0.000061366 0.000029885 18 6 -0.000011106 -0.000098716 0.000095849 19 6 0.000008320 -0.000002522 0.000006851 20 6 0.000006417 0.000017899 0.000009452 21 6 -0.000000729 -0.000014658 -0.000031814 22 6 0.000024442 -0.000004148 0.000001372 23 6 -0.000018465 0.000010197 -0.000000706 24 6 0.000004621 -0.000000813 -0.000011429 25 6 0.000039535 -0.000015029 0.000005667 26 6 0.000052006 -0.000007464 0.000103370 27 6 0.000038994 0.000006579 -0.000028752 28 6 -0.000014937 0.000021146 -0.000014063 29 6 -0.000014904 -0.000010823 0.000005879 30 6 0.000016477 0.000004113 -0.000010308 31 6 -0.000017998 0.000052920 0.000031011 32 1 -0.000009831 0.000011304 0.000006479 33 1 -0.000035480 -0.000056560 -0.000043143 34 1 -0.000063055 0.000266447 0.000199861 35 1 0.000048763 -0.000003445 0.000004615 36 1 -0.000000316 -0.000015061 -0.000000060 37 1 -0.000014767 -0.000011101 -0.000011520 38 1 0.000001046 -0.000004199 -0.000000884 39 1 0.000000274 0.000005261 0.000000809 40 1 0.000015425 -0.000011796 0.000052258 41 1 -0.000005947 -0.000016086 -0.000000259 42 1 -0.000002238 0.000004851 -0.000006892 43 1 -0.000004163 0.000005066 0.000003144 44 1 0.000016565 0.000007592 -0.000033991 45 1 0.000058495 0.000185760 -0.000110677 46 1 -0.000050720 0.000013573 -0.000032675 47 1 -0.000022157 0.000023548 -0.000021411 48 1 0.000033528 0.000009787 -0.000034613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266447 RMS 0.000065994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519689 RMS 0.000104097 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities 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= 7.49D-06 DEPred=-9.39D-06 R=-7.98D-01 Trust test=-7.98D-01 RLast= 6.12D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00189 0.00385 0.00482 0.00533 0.00823 Eigenvalues --- 0.01136 0.01217 0.01333 0.01466 0.01654 Eigenvalues --- 0.01673 0.01746 0.01755 0.01756 0.01818 Eigenvalues --- 0.01971 0.02048 0.02049 0.02124 0.02132 Eigenvalues --- 0.02156 0.02157 0.02172 0.02175 0.02198 Eigenvalues --- 0.02204 0.02209 0.02211 0.02218 0.02230 Eigenvalues --- 0.02236 0.02246 0.02256 0.02257 0.02285 Eigenvalues --- 0.02431 0.02473 0.02515 0.04002 0.04386 Eigenvalues --- 0.04803 0.05154 0.05399 0.05572 0.05667 Eigenvalues --- 0.05844 0.06317 0.07389 0.09509 0.12812 Eigenvalues --- 0.15897 0.15997 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16261 Eigenvalues --- 0.16607 0.17817 0.19641 0.21978 0.22346 Eigenvalues --- 0.22441 0.22972 0.23228 0.23419 0.23514 Eigenvalues --- 0.23727 0.23954 0.24032 0.24603 0.24877 Eigenvalues --- 0.24978 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25548 0.27268 0.27910 0.29547 Eigenvalues --- 0.30249 0.30340 0.32521 0.33449 0.34264 Eigenvalues --- 0.34440 0.34449 0.34501 0.34545 0.34636 Eigenvalues --- 0.35252 0.35393 0.35396 0.35451 0.35487 Eigenvalues --- 0.35532 0.35680 0.35689 0.35860 0.35938 Eigenvalues --- 0.36501 0.39211 0.41445 0.41686 0.42257 Eigenvalues --- 0.42794 0.43093 0.44740 0.45103 0.45162 Eigenvalues --- 0.46486 0.46649 0.46687 0.46913 0.47143 Eigenvalues --- 0.47658 0.48012 0.48335 0.48491 0.50717 Eigenvalues --- 0.52722 0.53033 0.53593 0.56566 0.57523 Eigenvalues --- 0.60998 0.62958 1.22351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.42016526D-05. DidBck=T Rises=T En-DIIS coefs: 0.42990 0.57010 Iteration 1 RMS(Cart)= 0.02206987 RMS(Int)= 0.00006649 Iteration 2 RMS(Cart)= 0.00014648 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30108 -0.00007 -0.00008 0.00010 0.00002 3.30110 R2 3.23905 0.00007 -0.00019 0.00047 0.00028 3.23933 R3 2.57221 -0.00003 -0.00002 0.00003 0.00001 2.57221 R4 2.53763 0.00002 0.00002 -0.00003 -0.00001 2.53761 R5 2.65609 -0.00006 -0.00008 0.00011 0.00004 2.65612 R6 1.83638 0.00009 -0.00000 0.00006 0.00006 1.83644 R7 2.56768 -0.00007 -0.00008 0.00012 0.00004 2.56772 R8 2.55521 -0.00011 -0.00004 0.00001 -0.00003 2.55518 R9 2.72704 -0.00015 0.00004 -0.00023 -0.00019 2.72685 R10 2.50523 0.00005 -0.00001 0.00005 0.00004 2.50527 R11 2.56801 -0.00003 -0.00009 0.00017 0.00008 2.56809 R12 2.49406 0.00002 -0.00007 0.00016 0.00009 2.49415 R13 2.46666 0.00005 0.00012 -0.00023 -0.00010 2.46656 R14 2.60458 0.00007 0.00018 -0.00033 -0.00015 2.60443 R15 2.20826 -0.00001 -0.00000 0.00000 0.00000 2.20827 R16 2.04292 -0.00000 0.00004 -0.00008 -0.00004 2.04288 R17 2.04575 0.00003 0.00001 0.00001 0.00002 2.04577 R18 2.92992 0.00015 -0.00006 0.00033 0.00027 2.93018 R19 2.06597 -0.00000 -0.00003 0.00007 0.00003 2.06600 R20 2.06510 -0.00017 -0.00002 -0.00013 -0.00015 2.06495 R21 2.95430 0.00037 0.00012 0.00024 0.00036 2.95466 R22 2.87258 -0.00005 0.00010 -0.00027 -0.00017 2.87241 R23 2.88883 -0.00001 -0.00004 0.00008 0.00003 2.88887 R24 2.83408 0.00017 0.00028 -0.00041 -0.00013 2.83395 R25 2.06899 -0.00004 -0.00003 0.00002 -0.00001 2.06898 R26 2.06405 -0.00006 -0.00001 -0.00003 -0.00004 2.06400 R27 2.06488 0.00000 0.00002 -0.00004 -0.00002 2.06486 R28 2.06581 0.00004 0.00001 0.00002 0.00003 2.06584 R29 2.59858 -0.00004 -0.00007 0.00013 0.00005 2.59864 R30 2.04174 0.00000 0.00002 -0.00004 -0.00002 2.04172 R31 2.76579 0.00006 0.00019 -0.00033 -0.00015 2.76564 R32 2.69324 0.00000 0.00000 -0.00000 -0.00000 2.69324 R33 2.65167 -0.00002 0.00003 -0.00008 -0.00005 2.65162 R34 2.65036 0.00005 0.00000 0.00003 0.00003 2.65039 R35 2.61434 0.00001 0.00001 -0.00002 -0.00001 2.61434 R36 2.05269 0.00001 -0.00001 0.00002 0.00001 2.05271 R37 2.65279 -0.00002 -0.00006 0.00011 0.00005 2.65284 R38 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R39 2.65015 -0.00001 -0.00003 0.00007 0.00003 2.65018 R40 2.61719 -0.00001 0.00007 -0.00016 -0.00009 2.61710 R41 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R42 2.04976 -0.00005 -0.00003 0.00002 -0.00001 2.04975 R43 2.63732 0.00005 -0.00002 0.00009 0.00007 2.63739 R44 2.63827 0.00000 -0.00002 0.00004 0.00002 2.63829 R45 2.62116 0.00004 0.00003 -0.00004 -0.00001 2.62115 R46 2.04588 0.00001 -0.00003 0.00006 0.00003 2.04591 R47 2.62169 0.00001 -0.00003 0.00007 0.00004 2.62172 R48 2.62821 -0.00001 -0.00003 0.00006 0.00003 2.62824 R49 2.04816 0.00001 0.00002 -0.00004 -0.00002 2.04815 R50 2.61786 0.00000 0.00002 -0.00004 -0.00002 2.61784 R51 2.04885 0.00000 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Maximum Force 0.000520 0.000002 NO RMS Force 0.000104 0.000001 NO Maximum Displacement 0.078209 0.000006 NO RMS Displacement 0.022085 0.000004 NO Predicted change in Energy=-1.716174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971957 7.970513 6.671179 2 9 0 -2.059721 10.795791 2.867681 3 9 0 2.328810 9.561665 -0.079557 4 8 0 1.080685 8.384914 4.385307 5 7 0 1.143531 11.106773 5.096311 6 7 0 2.138439 10.787789 5.965042 7 7 0 2.822477 12.397888 4.506709 8 7 0 -0.488107 7.349018 6.476819 9 7 0 3.755668 4.314212 12.048785 10 6 0 3.110961 11.594752 5.564326 11 6 0 1.577238 12.054822 4.235271 12 6 0 -0.097210 10.370344 5.117543 13 6 0 -0.069827 9.157746 4.151535 14 6 0 -1.356532 8.292879 4.354139 15 6 0 -1.347330 7.078534 3.425550 16 6 0 -1.472690 7.851359 5.782619 17 6 0 -2.188299 7.299065 8.039922 18 6 0 -0.867600 7.033647 7.763666 19 6 0 2.970709 4.781138 11.319839 20 6 0 0.113886 6.461435 8.686236 21 6 0 -0.176277 6.295662 10.049037 22 6 0 0.753210 5.745870 10.913741 23 6 0 2.010496 5.348151 10.432321 24 6 0 2.312762 5.515685 9.073153 25 6 0 1.374298 6.065203 8.215662 26 6 0 0.024554 9.656411 2.718752 27 6 0 1.142773 9.358962 1.938408 28 6 0 1.241821 9.861863 0.649535 29 6 0 0.259579 10.665437 0.088976 30 6 0 -0.860601 10.969149 0.855323 31 6 0 -0.957024 10.464347 2.141767 32 1 0 4.068881 11.605483 6.065256 33 1 0 0.953479 12.457409 3.447353 34 1 0 1.001071 8.027502 5.285485 35 1 0 -2.224545 8.917962 4.120610 36 1 0 -2.733966 7.122806 8.955625 37 1 0 -1.137957 6.613341 10.441699 38 1 0 0.520855 5.624106 11.966559 39 1 0 3.285055 5.211147 8.700072 40 1 0 1.606487 6.190030 7.163505 41 1 0 1.934769 8.747481 2.351889 42 1 0 0.375788 11.041870 -0.920721 43 1 0 -1.659852 11.592941 0.471197 44 1 0 -0.922570 11.041857 4.866311 45 1 0 -0.231379 10.024098 6.145239 46 1 0 -0.454142 6.476385 3.606058 47 1 0 -2.228748 6.453883 3.589441 48 1 0 -1.341306 7.393686 2.378784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825035 0.000000 3 F 8.729394 5.428488 0.000000 4 O 4.671279 4.240008 4.783049 0.000000 5 N 5.408657 3.914629 5.530086 2.813893 0.000000 6 N 5.878079 5.217112 6.170640 3.064020 1.358781 7 N 7.606710 5.393420 5.414952 4.376361 2.198515 8 N 2.567789 5.232217 7.471070 2.812226 4.323051 9 N 9.356715 12.653943 13.291665 9.080476 10.064742 10 C 7.166737 5.886101 6.049679 3.976829 2.080371 11 C 6.581063 4.084474 5.039686 3.706387 1.352142 12 C 4.054274 3.015681 5.792183 2.421888 1.442989 13 C 4.022498 2.879435 4.880445 1.405560 2.482649 14 C 2.842920 2.994762 5.903322 2.439153 3.836552 15 C 3.737532 3.825796 5.653823 2.919421 5.022205 16 C 1.746865 4.184632 7.193167 2.959204 4.232416 17 C 1.714182 6.244654 9.562926 5.022105 5.853595 18 C 2.549424 6.288525 8.838782 4.127354 5.267807 19 C 8.191302 11.529104 12.377871 8.040344 9.060052 20 C 3.982487 7.574087 9.558056 4.809622 5.960444 21 C 4.693707 8.681613 10.933007 6.166261 7.029807 22 C 6.068380 9.907238 11.742887 7.049273 7.920487 23 C 6.771101 10.171884 11.329369 6.830290 7.898503 24 C 6.302691 9.246946 10.007112 5.632618 6.960074 25 C 4.990547 7.922868 9.052457 4.487637 5.933045 26 C 5.238607 2.380035 3.626169 2.347238 3.001407 27 C 6.423232 3.630977 2.349458 2.634376 3.609321 28 C 7.589026 4.085654 1.342847 4.020365 4.618795 29 C 7.812223 3.621787 2.351262 4.932895 5.103876 30 C 6.875596 2.348941 3.609343 4.786193 4.692703 31 C 5.549300 1.361156 4.067655 3.675564 3.681626 32 H 7.946920 6.959874 6.705502 4.703574 3.121736 33 H 6.777487 3.489465 4.766126 4.181047 2.139954 34 H 4.208128 4.783058 5.735871 0.971803 3.088363 35 H 2.821645 2.263457 6.228065 3.358386 4.133621 36 H 2.448253 7.142023 10.640218 6.085416 6.767664 37 H 4.407073 8.701051 11.463328 6.688851 7.346379 38 H 6.763610 10.779392 12.801640 8.087699 8.811792 39 H 7.133071 9.683576 9.844962 5.792170 7.234059 40 H 4.937069 7.287538 8.021945 3.579437 5.353688 41 H 6.583001 4.518580 2.594242 2.235106 3.704614 42 H 8.847461 4.510460 2.590918 5.975803 6.066161 43 H 7.299546 2.557045 4.509860 5.755192 5.430192 44 H 4.109828 2.312614 6.101151 3.362104 2.079876 45 H 3.464764 3.831544 6.746591 2.739671 2.040297 46 H 4.238724 4.666942 5.554055 2.570098 5.119951 47 H 3.514205 4.404733 6.625043 3.913391 5.940733 48 H 4.627786 3.511333 4.920703 3.297682 5.229376 6 7 8 9 10 6 N 0.000000 7 N 2.277512 0.000000 8 N 4.357271 6.350779 0.000000 9 N 9.029649 11.095024 7.633248 0.000000 10 C 1.325731 1.358972 5.640230 9.770880 0.000000 11 C 2.216399 1.319846 5.606673 11.212207 2.080952 12 C 2.427064 3.606747 3.335992 9.978152 3.462825 13 C 3.289725 4.357762 2.975467 10.023013 4.248810 14 C 4.586328 5.859905 2.480082 10.058427 5.685544 15 C 5.688425 6.844832 3.181457 10.394337 6.696787 16 C 4.657913 6.383363 1.305245 8.894491 5.922035 17 C 5.932704 7.974300 2.310073 7.766020 7.256973 18 C 5.134677 7.280077 1.378205 6.865287 6.439699 19 C 8.089894 10.220352 6.481686 1.168564 8.920254 20 C 5.497368 7.748960 2.455957 5.401839 6.714143 21 C 6.497394 8.771949 3.737317 4.835837 7.681076 22 C 7.199266 9.464738 4.878240 3.514644 8.269501 23 C 7.040072 9.245052 5.088465 2.593764 7.995525 24 C 6.122567 8.275079 4.236381 3.518508 7.064279 25 C 5.286967 7.480404 2.853122 4.840426 6.373499 26 C 4.035707 4.305910 4.439590 11.380238 4.623891 27 C 4.387104 4.318872 5.224636 11.597260 4.692527 28 C 5.469541 4.879312 6.577559 12.924347 5.536403 29 C 6.170351 5.393162 7.236174 13.985625 6.242873 30 C 5.927593 5.379496 6.696665 13.816356 6.191882 31 C 4.929902 4.859646 5.358902 12.577067 5.435093 32 H 2.098874 2.147207 6.249241 9.437338 1.081044 33 H 3.245076 2.149170 6.111588 12.171629 3.143324 34 H 3.061795 4.798362 2.024171 8.192592 4.153873 35 H 5.092525 6.142588 3.320922 10.945931 6.141429 36 H 6.790877 8.859650 3.352541 7.718237 8.103233 37 H 6.942711 9.185321 4.084580 5.640592 8.164344 38 H 8.080743 10.335906 5.842138 3.490931 9.129395 39 H 6.316174 8.333517 4.873407 3.498550 7.114325 40 H 4.781074 6.861100 2.490404 5.657175 5.833680 41 H 4.154421 4.330905 4.984082 10.816623 4.450857 42 H 7.112329 6.105904 8.313066 14.996434 7.059935 43 H 6.727378 6.084781 7.446567 14.708782 6.978583 44 H 3.262136 3.999188 4.052105 10.896561 4.130653 45 H 2.496343 4.200678 2.707750 9.129687 3.738402 46 H 5.556481 6.827269 3.000652 9.678695 6.537771 47 H 6.595343 7.854136 3.488273 10.580733 7.670802 48 H 6.040679 6.848882 4.186148 11.356549 6.900675 11 12 13 14 15 11 C 0.000000 12 C 2.533702 0.000000 13 C 3.333599 1.550586 0.000000 14 C 4.772143 2.546476 1.563539 0.000000 15 C 5.828567 3.906617 2.546015 1.528723 0.000000 16 C 5.418989 2.946108 2.516964 1.499663 2.483696 17 C 7.160437 4.727124 4.802309 3.906981 4.695561 18 C 6.605983 4.327703 4.265646 3.667369 4.364792 19 C 10.248871 8.894933 8.932197 8.920668 9.286726 20 C 7.296469 5.297141 5.278955 4.927817 5.494614 21 C 8.369147 6.397571 6.556172 6.149288 6.771620 22 C 9.224091 7.463570 7.618775 7.346199 7.890581 23 C 9.141695 7.609974 7.634726 7.546695 7.960155 24 C 8.167399 6.709883 6.569906 6.591329 6.908993 25 C 7.194458 5.504354 5.307207 5.227937 5.601720 26 C 3.234661 2.505739 1.520014 2.537934 3.004510 27 C 3.568194 3.559123 2.531564 3.635768 3.689520 28 C 4.216524 4.691977 3.805286 4.789283 4.707110 29 C 4.567097 5.049838 4.345805 5.141251 5.155653 30 C 4.306483 4.371253 3.843373 4.432841 4.688268 31 C 3.651692 3.098929 2.556069 3.125615 3.642000 32 H 3.123946 4.447476 5.175195 6.583037 7.536355 33 H 1.082574 2.872164 3.525734 4.847858 5.850342 34 H 4.201693 2.592939 1.926166 2.548749 3.142433 35 H 4.930171 2.762036 2.168240 1.094857 2.153164 36 H 8.074218 5.677135 5.858149 4.943690 5.701443 37 H 8.689174 6.598853 6.868847 6.318782 7.034670 38 H 10.111522 8.355705 8.597100 8.282263 8.863087 39 H 8.347872 7.133830 6.893480 7.066012 7.264069 40 H 6.555241 4.956164 4.548553 4.592819 4.846316 41 H 3.822755 3.796244 2.724967 3.879218 3.835402 42 H 5.390158 6.093875 5.429205 6.195323 6.129212 43 H 4.986014 5.052239 4.690761 5.104865 5.404234 44 H 2.770080 1.093282 2.188138 2.829757 4.238413 45 H 3.323088 1.092724 2.179799 2.733337 4.161539 46 H 5.970039 4.192243 2.763139 2.161846 1.092223 47 H 6.802437 4.713514 3.505391 2.174265 1.092679 48 H 5.804363 4.231911 2.805568 2.170439 1.093195 16 17 18 19 20 16 C 0.000000 17 C 2.431572 0.000000 18 C 2.226957 1.375139 0.000000 19 C 7.735041 6.611594 5.696734 0.000000 20 C 3.588887 2.533654 1.463515 4.233284 0.000000 21 C 4.722627 3.015227 2.499094 3.716482 1.403176 22 C 5.976297 4.395876 3.769398 2.452127 2.425396 23 C 6.326007 5.211479 4.271540 1.425202 2.808085 24 C 5.532869 4.950511 3.759477 2.453580 2.424707 25 C 4.149143 3.774307 2.483604 3.719310 1.402525 26 C 3.858398 6.226448 5.755519 10.316338 6.769544 27 C 4.887890 7.250358 6.586526 10.597598 7.415353 28 C 6.144855 8.541163 7.940990 11.943961 8.799074 29 C 6.583112 8.974525 8.565121 12.965627 9.571193 30 C 5.862893 8.176231 7.950688 12.746627 9.088031 31 C 4.511033 6.806120 6.586611 11.487513 7.745981 32 H 6.699428 7.848365 6.939389 8.682644 6.998053 33 H 5.705739 7.587554 7.166875 11.179016 8.006405 34 H 2.529360 4.276637 3.258998 7.129642 3.847697 35 H 2.113102 4.240654 4.320162 9.794533 5.687506 36 H 3.491357 1.080432 2.216311 6.604258 2.936025 37 H 4.832366 2.709607 2.724263 4.583582 2.161443 38 H 6.868479 5.056034 4.645312 2.670323 3.409878 39 H 6.174009 5.895150 4.630648 2.673369 3.408771 40 H 3.761408 4.049502 2.681975 4.595780 2.149472 41 H 4.917695 7.172957 6.330706 9.860486 6.976071 42 H 7.650555 10.043717 9.645229 13.991486 10.646248 43 H 6.499667 8.717926 8.636836 13.621152 9.847099 44 H 3.364748 5.067778 4.946053 9.798074 6.053622 45 H 2.528466 3.852942 3.459318 8.032339 4.389583 46 H 2.768648 4.831485 4.215115 8.608478 5.111858 47 H 2.708245 4.530204 4.428657 9.465277 5.609395 48 H 3.436978 5.724931 5.417655 10.264567 6.539926 21 22 23 24 25 21 C 0.000000 22 C 1.383448 0.000000 23 C 2.413847 1.403821 0.000000 24 C 2.784965 2.423418 1.402417 0.000000 25 C 2.412190 2.786998 2.415055 1.384910 0.000000 26 C 8.066477 9.109397 9.055619 7.922116 6.703328 27 C 8.769607 9.683119 9.433245 8.188054 7.092698 28 C 10.152804 11.069510 10.801267 9.539052 8.466312 29 C 10.885207 11.900477 11.761124 10.557032 9.404667 30 C 10.336061 11.448091 11.469861 10.360658 9.122392 31 C 8.972871 10.106258 10.184052 9.122766 7.853644 32 H 7.879472 8.296779 7.903316 7.015485 6.525314 33 H 9.100864 10.041505 10.022406 9.037965 7.985872 34 H 5.203542 6.078203 5.889634 4.730348 3.546245 35 H 6.798390 8.066959 8.397429 7.529298 6.152995 36 H 2.901980 4.229724 5.276357 5.297746 4.306263 37 H 1.086246 2.133504 3.393161 3.871076 3.401047 38 H 2.147992 1.085008 2.156170 3.405068 3.871972 39 H 3.869974 3.405363 2.154985 1.085028 2.148268 40 H 3.393480 3.871645 3.399580 2.144836 1.084679 41 H 8.349492 9.149375 8.766674 7.467447 6.472447 42 H 11.965236 12.970912 12.805556 11.583095 10.451685 43 H 11.045234 12.208924 12.316365 11.256480 9.986925 44 H 7.067105 8.211402 8.485378 7.661819 6.423460 45 H 5.398510 6.481609 6.728265 5.947362 4.747388 46 H 6.451500 7.442687 7.344741 6.202244 4.976014 47 H 6.779679 7.939693 8.125198 7.181687 5.876642 48 H 7.835543 8.941352 8.959813 7.854532 6.573318 26 27 28 29 30 26 C 0.000000 27 C 1.395646 0.000000 28 C 2.409483 1.387052 0.000000 29 C 2.826498 2.430495 1.387356 0.000000 30 C 2.445229 2.789137 2.385080 1.390803 0.000000 31 C 1.396125 2.381675 2.724823 2.394684 1.385302 32 H 5.599513 5.535327 6.353149 7.149153 7.200563 33 H 3.039630 3.451539 3.827242 3.869283 3.496344 34 H 3.192968 3.604967 4.991479 5.874709 5.634309 35 H 2.751174 4.036746 4.995498 5.047635 4.090209 36 H 7.275107 8.322910 9.607312 10.006448 9.160717 37 H 8.381862 9.222045 10.587856 11.204975 10.533213 38 H 10.100879 10.719130 12.105925 12.905823 12.407154 39 H 8.134336 8.216680 9.519197 10.632674 10.577387 40 H 5.854412 6.128523 7.486464 8.478938 8.289732 41 H 2.147013 1.082651 2.149426 3.406698 3.871642 42 H 3.910067 3.405152 2.146656 1.083833 2.165244 43 H 3.411579 3.872735 3.383510 2.165772 1.084191 44 H 2.725529 3.958584 4.884482 4.935797 4.012125 45 H 3.455649 4.475280 5.692047 6.109884 5.410384 46 H 3.336020 3.693296 4.804037 5.516105 5.283623 47 H 4.011441 4.746846 5.683505 6.015165 5.452968 48 H 2.664785 3.197950 3.969225 4.302372 3.916114 31 32 33 34 35 31 C 0.000000 32 H 6.477320 0.000000 33 H 3.053993 4.157514 0.000000 34 H 4.433430 4.777180 4.796360 0.000000 35 H 2.813136 7.114185 4.804248 3.543226 0.000000 36 H 7.794362 8.644498 8.508602 5.314029 5.182612 37 H 9.151603 8.437173 9.351370 5.758631 6.815285 38 H 11.051633 9.120896 10.929688 7.116438 8.941232 39 H 9.412900 6.960184 9.248547 4.980747 8.066451 40 H 7.075254 6.049517 7.315480 2.696255 5.601574 41 H 3.369606 5.148951 3.990806 3.161668 4.522979 42 H 3.389507 7.922150 4.627909 6.927797 6.057040 43 H 2.135064 8.006999 4.053924 6.555168 4.559891 44 H 2.785290 5.164274 2.745321 3.600338 2.600411 45 H 4.092452 4.582511 3.821451 2.498900 3.048831 46 H 4.277952 7.267257 6.146481 2.709997 3.059476 47 H 4.449367 8.504632 6.796255 3.972980 2.520684 48 H 3.103676 7.784563 5.661199 3.786470 2.477396 36 37 38 39 40 36 H 0.000000 37 H 2.239467 0.000000 38 H 4.680351 2.460781 0.000000 39 H 6.320471 4.956051 4.298986 0.000000 40 H 4.787619 4.296245 4.956632 2.477264 0.000000 41 H 8.248999 8.912980 10.207669 7.391099 5.458935 42 H 11.071217 12.288526 13.980530 11.619846 9.508400 43 H 9.649940 11.157047 13.134909 11.527956 9.200402 44 H 5.946647 7.123419 9.047046 8.148558 5.934092 45 H 4.751706 5.560100 7.335772 6.485134 4.372035 46 H 5.850925 6.871124 8.460200 6.444486 4.121119 47 H 5.431264 6.940366 8.855787 7.620036 5.249055 48 H 6.728129 8.103140 9.925950 8.131750 5.747332 41 42 43 44 45 41 H 0.000000 42 H 4.290061 0.000000 43 H 4.955295 2.526845 0.000000 44 H 4.444194 5.930891 4.490468 0.000000 45 H 4.550984 7.164657 6.057768 1.774609 0.000000 46 H 3.526714 6.482604 6.120476 4.759327 4.368447 47 H 4.911925 6.940807 6.037964 4.938219 4.823694 48 H 3.544877 5.210028 4.623214 4.435344 4.726223 46 47 48 46 H 0.000000 47 H 1.774827 0.000000 48 H 1.770508 1.771009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364162 0.0729789 0.0651597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9368297249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3127.9322003807 Hartrees. 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-54107.chk" B after Tr= 0.003891 -0.002872 0.001688 Rot= 1.000000 0.000003 -0.000023 -0.000084 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27399900 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000110565 -0.000072360 -0.000013222 2 9 -0.000007027 -0.000142182 -0.000008238 3 9 0.000005998 -0.000000876 -0.000034031 4 8 0.000022761 0.000248574 -0.000644305 5 7 -0.000063291 0.000093179 -0.000049887 6 7 -0.000069132 0.000003678 -0.000031856 7 7 0.000047787 -0.000000386 0.000022564 8 7 -0.000284300 -0.000016833 0.000462554 9 7 -0.000006360 0.000005986 -0.000005707 10 6 -0.000078109 0.000040884 -0.000122123 11 6 0.000075937 -0.000144931 0.000087305 12 6 -0.000088244 0.000033762 0.000087949 13 6 0.000361986 -0.000140675 0.000015180 14 6 0.000122437 -0.000201983 -0.000103743 15 6 -0.000079074 0.000024596 -0.000061191 16 6 -0.000172064 0.000222731 -0.000052183 17 6 0.000140021 0.000015252 0.000005325 18 6 -0.000166464 -0.000069947 0.000147151 19 6 0.000012045 -0.000013850 0.000009660 20 6 0.000000341 0.000021615 0.000016433 21 6 0.000001756 -0.000031290 -0.000034665 22 6 0.000029806 -0.000002992 -0.000000843 23 6 -0.000017655 0.000007393 0.000010490 24 6 0.000000372 -0.000005632 0.000015246 25 6 0.000042425 -0.000001062 0.000009413 26 6 0.000059959 0.000152403 0.000069574 27 6 -0.000001807 0.000008673 0.000003093 28 6 -0.000038998 0.000010223 0.000013276 29 6 0.000012384 -0.000020073 -0.000006752 30 6 0.000016671 0.000001514 -0.000003830 31 6 0.000022551 0.000077069 0.000007983 32 1 0.000003399 0.000023615 0.000013304 33 1 -0.000015676 -0.000019047 -0.000011814 34 1 0.000010254 -0.000102697 0.000064804 35 1 -0.000024327 0.000067595 -0.000028257 36 1 -0.000022633 -0.000028105 0.000003065 37 1 -0.000018188 -0.000019305 -0.000018042 38 1 0.000009563 -0.000009079 0.000003079 39 1 0.000002861 -0.000001679 0.000011338 40 1 0.000009085 -0.000041261 0.000021889 41 1 -0.000021924 0.000030564 -0.000005140 42 1 0.000000025 0.000005780 -0.000013159 43 1 -0.000004487 0.000007236 -0.000014988 44 1 0.000087417 -0.000019329 0.000069899 45 1 -0.000047324 0.000020111 0.000054795 46 1 0.000043455 0.000020357 0.000032283 47 1 -0.000003454 -0.000027914 -0.000003478 48 1 -0.000021324 -0.000009306 0.000009802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644305 RMS 0.000098387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970349 RMS 0.000138022 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities 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= -5.95D-07 DEPred=-1.72D-05 R= 3.47D-02 Trust test= 3.47D-02 RLast= 5.97D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00210 0.00385 0.00486 0.00669 0.00980 Eigenvalues --- 0.01140 0.01205 0.01331 0.01470 0.01650 Eigenvalues --- 0.01706 0.01755 0.01755 0.01782 0.01860 Eigenvalues --- 0.01973 0.02047 0.02048 0.02122 0.02131 Eigenvalues --- 0.02149 0.02161 0.02173 0.02175 0.02198 Eigenvalues --- 0.02208 0.02209 0.02218 0.02225 0.02234 Eigenvalues --- 0.02236 0.02244 0.02254 0.02259 0.02304 Eigenvalues --- 0.02431 0.02474 0.02515 0.04338 0.04535 Eigenvalues --- 0.05018 0.05387 0.05434 0.05575 0.05666 Eigenvalues --- 0.05879 0.06682 0.07428 0.09496 0.12787 Eigenvalues --- 0.15929 0.15997 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16094 0.16291 Eigenvalues --- 0.17300 0.19053 0.19501 0.21755 0.22050 Eigenvalues --- 0.22389 0.22971 0.23233 0.23483 0.23648 Eigenvalues --- 0.23727 0.23959 0.24041 0.24604 0.24877 Eigenvalues --- 0.24978 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25530 0.26716 0.27570 0.29546 0.29989 Eigenvalues --- 0.30247 0.30335 0.33399 0.34245 0.34391 Eigenvalues --- 0.34449 0.34500 0.34543 0.34629 0.35250 Eigenvalues --- 0.35393 0.35396 0.35419 0.35484 0.35528 Eigenvalues --- 0.35654 0.35686 0.35858 0.35925 0.36131 Eigenvalues --- 0.36945 0.39370 0.41473 0.41687 0.42280 Eigenvalues --- 0.42794 0.43097 0.44867 0.45103 0.45166 Eigenvalues --- 0.46493 0.46646 0.46680 0.46913 0.47144 Eigenvalues --- 0.47660 0.48015 0.48336 0.49103 0.50717 Eigenvalues --- 0.52726 0.53066 0.53788 0.56569 0.57521 Eigenvalues --- 0.60974 0.63272 1.22352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.69158371D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31658 0.32037 0.36304 Iteration 1 RMS(Cart)= 0.01565857 RMS(Int)= 0.00003610 Iteration 2 RMS(Cart)= 0.00006624 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30110 -0.00002 -0.00007 0.00000 -0.00007 3.30103 R2 3.23933 -0.00004 -0.00031 0.00000 -0.00031 3.23902 R3 2.57221 -0.00003 -0.00002 0.00000 -0.00002 2.57219 R4 2.53761 0.00002 0.00002 0.00000 0.00002 2.53764 R5 2.65612 -0.00015 -0.00007 0.00000 -0.00007 2.65605 R6 1.83644 0.00010 -0.00004 0.00000 -0.00004 1.83640 R7 2.56772 -0.00010 -0.00008 0.00000 -0.00008 2.56765 R8 2.55518 -0.00009 -0.00000 0.00000 -0.00000 2.55517 R9 2.72685 -0.00008 0.00016 0.00000 0.00016 2.72701 R10 2.50527 0.00003 -0.00003 0.00000 -0.00003 2.50524 R11 2.56809 -0.00010 -0.00011 0.00000 -0.00011 2.56797 R12 2.49415 -0.00003 -0.00011 0.00000 -0.00011 2.49404 R13 2.46656 0.00029 0.00015 0.00000 0.00015 2.46671 R14 2.60443 0.00019 0.00022 0.00000 0.00022 2.60465 R15 2.20827 -0.00001 -0.00000 0.00000 -0.00000 2.20826 R16 2.04288 0.00001 0.00005 0.00000 0.00005 2.04293 R17 2.04577 0.00001 -0.00001 0.00000 -0.00001 2.04576 R18 2.93018 0.00009 -0.00022 0.00000 -0.00022 2.92996 R19 2.06600 -0.00009 -0.00004 0.00000 -0.00004 2.06596 R20 2.06495 0.00005 0.00009 0.00000 0.00009 2.06504 R21 2.95466 0.00039 -0.00017 0.00000 -0.00017 2.95449 R22 2.87241 0.00004 0.00018 0.00000 0.00018 2.87259 R23 2.88887 0.00000 -0.00005 0.00000 -0.00005 2.88882 R24 2.83395 0.00061 0.00027 0.00000 0.00027 2.83422 R25 2.06898 0.00006 -0.00001 0.00000 -0.00001 2.06897 R26 2.06400 0.00003 0.00002 0.00000 0.00002 2.06402 R27 2.06486 0.00002 0.00003 0.00000 0.00003 2.06489 R28 2.06584 -0.00001 -0.00002 0.00000 -0.00002 2.06582 R29 2.59864 -0.00021 -0.00008 0.00000 -0.00008 2.59855 R30 2.04172 0.00002 0.00003 0.00000 0.00003 2.04175 R31 2.76564 0.00010 0.00022 0.00000 0.00022 2.76586 R32 2.69324 0.00001 0.00000 0.00000 0.00000 2.69324 R33 2.65162 -0.00001 0.00006 0.00000 0.00006 2.65167 R34 2.65039 0.00007 -0.00002 0.00000 -0.00002 2.65037 R35 2.61434 0.00002 0.00001 0.00000 0.00001 2.61435 R36 2.05271 0.00000 -0.00001 0.00000 -0.00001 2.05269 R37 2.65284 -0.00004 -0.00007 0.00000 -0.00007 2.65277 R38 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R39 2.65018 -0.00001 -0.00004 0.00000 -0.00004 2.65014 R40 2.61710 0.00003 0.00011 0.00000 0.00011 2.61721 R41 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R42 2.04975 -0.00002 -0.00001 0.00000 -0.00001 2.04973 R43 2.63739 -0.00001 -0.00006 0.00000 -0.00006 2.63733 R44 2.63829 -0.00004 -0.00002 0.00000 -0.00002 2.63827 R45 2.62115 0.00003 0.00003 0.00000 0.00003 2.62118 R46 2.04591 -0.00003 -0.00004 0.00000 -0.00004 2.04588 R47 2.62172 -0.00002 -0.00004 0.00000 -0.00004 2.62168 R48 2.62824 -0.00001 -0.00004 0.00000 -0.00004 2.62820 R49 2.04815 0.00001 0.00002 0.00000 0.00002 2.04817 R50 2.61784 0.00002 0.00003 0.00000 0.00003 2.61787 R51 2.04882 0.00001 0.00004 0.00000 0.00004 2.04886 A1 1.55787 0.00026 0.00013 0.00000 0.00013 1.55800 A2 1.86421 0.00009 0.00034 0.00000 0.00034 1.86455 A3 1.91439 -0.00001 -0.00010 0.00000 -0.00010 1.91429 A4 2.09482 0.00005 0.00038 0.00000 0.00038 2.09519 A5 2.26920 -0.00005 -0.00019 0.00000 -0.00019 2.26901 A6 1.77316 -0.00003 -0.00004 0.00000 -0.00004 1.77312 A7 1.77902 -0.00007 -0.00015 0.00000 -0.00015 1.77886 A8 1.95731 0.00023 -0.00016 0.00000 -0.00016 1.95714 A9 2.02555 0.00004 0.00014 0.00000 0.00014 2.02568 A10 2.11298 -0.00001 0.00000 0.00000 0.00000 2.11298 A11 2.14463 -0.00003 -0.00014 0.00000 -0.00014 2.14449 A12 1.93254 0.00007 0.00016 0.00000 0.00016 1.93270 A13 2.14052 -0.00005 -0.00003 0.00000 -0.00003 2.14049 A14 2.21009 -0.00002 -0.00013 0.00000 -0.00013 2.20996 A15 1.95493 -0.00022 0.00048 0.00000 0.00048 1.95541 A16 1.90952 0.00001 -0.00041 0.00000 -0.00041 1.90911 A17 1.85576 0.00010 0.00046 0.00000 0.00046 1.85623 A18 1.92891 0.00006 -0.00021 0.00000 -0.00021 1.92870 A19 1.91802 0.00012 -0.00024 0.00000 -0.00024 1.91779 A20 1.89447 -0.00006 -0.00009 0.00000 -0.00009 1.89438 A21 1.91859 0.00013 0.00035 0.00000 0.00035 1.91894 A22 1.92615 0.00026 0.00013 0.00000 0.00013 1.92628 A23 1.86119 -0.00022 0.00004 0.00000 0.00004 1.86124 A24 1.91486 -0.00015 -0.00034 0.00000 -0.00034 1.91452 A25 1.90899 0.00001 0.00004 0.00000 0.00004 1.90903 A26 1.93340 -0.00004 -0.00021 0.00000 -0.00021 1.93319 A27 1.93449 -0.00029 0.00010 0.00000 0.00010 1.93459 A28 1.92839 0.00074 0.00145 0.00000 0.00145 1.92985 A29 1.88493 -0.00019 -0.00063 0.00000 -0.00063 1.88430 A30 1.92324 -0.00012 -0.00003 0.00000 -0.00002 1.92322 A31 1.90575 0.00019 -0.00011 0.00000 -0.00011 1.90564 A32 1.88583 -0.00033 -0.00084 0.00000 -0.00084 1.88499 A33 1.92034 -0.00008 -0.00003 0.00000 -0.00003 1.92030 A34 1.93707 0.00003 0.00007 0.00000 0.00007 1.93714 A35 1.93121 0.00002 -0.00011 0.00000 -0.00011 1.93110 A36 1.89622 0.00002 -0.00005 0.00000 -0.00005 1.89617 A37 1.88880 0.00003 0.00004 0.00000 0.00004 1.88884 A38 1.88901 -0.00002 0.00009 0.00000 0.00009 1.88910 A39 1.98573 -0.00040 -0.00003 0.00000 -0.00003 1.98570 A40 2.13047 -0.00057 -0.00121 0.00000 -0.00121 2.12927 A41 2.16698 0.00097 0.00123 0.00000 0.00123 2.16822 A42 1.93292 -0.00002 -0.00001 0.00000 -0.00001 1.93291 A43 2.10570 0.00000 -0.00002 0.00000 -0.00002 2.10568 A44 2.24443 0.00002 0.00001 0.00000 0.00001 2.24443 A45 1.99091 -0.00007 0.00008 0.00000 0.00008 1.99099 A46 2.08679 0.00019 0.00082 0.00000 0.00082 2.08761 A47 2.20547 -0.00012 -0.00091 0.00000 -0.00091 2.20456 A48 2.11736 -0.00014 -0.00032 0.00000 -0.00032 2.11703 A49 2.09629 0.00019 0.00049 0.00000 0.00049 2.09678 A50 2.06954 -0.00006 -0.00017 0.00000 -0.00017 2.06937 A51 2.11188 0.00004 0.00015 0.00000 0.00015 2.11203 A52 2.09394 -0.00004 -0.00007 0.00000 -0.00007 2.09387 A53 2.07727 -0.00001 -0.00008 0.00000 -0.00008 2.07720 A54 2.09437 0.00000 -0.00001 0.00000 -0.00001 2.09436 A55 2.10274 0.00001 0.00008 0.00000 0.00008 2.10282 A56 2.08606 -0.00001 -0.00007 0.00000 -0.00007 2.08599 A57 2.09737 0.00000 0.00003 0.00000 0.00003 2.09739 A58 2.10115 0.00001 0.00005 0.00000 0.00005 2.10120 A59 2.08466 -0.00001 -0.00008 0.00000 -0.00008 2.08459 A60 2.09604 0.00002 0.00008 0.00000 0.00008 2.09612 A61 2.08616 -0.00002 -0.00016 0.00000 -0.00016 2.08600 A62 2.10099 0.00000 0.00007 0.00000 0.00007 2.10106 A63 2.10986 -0.00000 0.00002 0.00000 0.00002 2.10988 A64 2.07753 0.00003 -0.00001 0.00000 -0.00001 2.07752 A65 2.09579 -0.00003 -0.00002 0.00000 -0.00002 2.09577 A66 2.10235 0.00011 0.00004 0.00000 0.00004 2.10239 A67 2.13620 -0.00009 0.00010 0.00000 0.00010 2.13629 A68 2.04382 -0.00003 -0.00013 0.00000 -0.00013 2.04369 A69 2.09381 0.00000 0.00007 0.00000 0.00007 2.09388 A70 2.08628 -0.00001 -0.00004 0.00000 -0.00004 2.08624 A71 2.10299 0.00000 -0.00003 0.00000 -0.00003 2.10296 A72 2.07289 0.00002 0.00008 0.00000 0.00008 2.07297 A73 2.07511 -0.00004 -0.00011 0.00000 -0.00011 2.07501 A74 2.13518 0.00001 0.00003 0.00000 0.00003 2.13521 A75 2.06472 -0.00001 -0.00006 0.00000 -0.00006 2.06465 A76 2.09632 0.00001 0.00001 0.00000 0.00001 2.09633 A77 2.12214 0.00001 0.00006 0.00000 0.00006 2.12220 A78 2.08079 -0.00001 0.00001 0.00000 0.00001 2.08080 A79 2.12253 -0.00001 -0.00010 0.00000 -0.00010 2.12243 A80 2.07986 0.00002 0.00010 0.00000 0.00010 2.07996 A81 2.08298 -0.00010 -0.00003 0.00000 -0.00003 2.08295 A82 2.05207 0.00007 -0.00005 0.00000 -0.00005 2.05201 A83 2.14805 0.00004 0.00009 0.00000 0.00009 2.14814 A84 3.13966 -0.00000 -0.00006 0.00000 -0.00006 3.13960 A85 3.14420 -0.00000 -0.00004 0.00000 -0.00004 3.14416 D1 -0.00038 -0.00002 -0.00051 0.00000 -0.00051 -0.00089 D2 3.14083 -0.00011 -0.00336 0.00000 -0.00336 3.13747 D3 0.00560 -0.00000 -0.00008 0.00000 -0.00008 0.00552 D4 -3.11907 0.00003 0.00097 0.00000 0.00097 -3.11810 D5 1.12321 0.00007 0.00232 0.00000 0.00232 1.12554 D6 -0.99121 0.00000 0.00243 0.00000 0.00243 -0.98878 D7 -3.09230 0.00003 0.00259 0.00000 0.00259 -3.08972 D8 0.01250 0.00001 -0.00022 0.00000 -0.00022 0.01228 D9 3.05943 -0.00002 0.00066 0.00000 0.00066 3.06009 D10 -0.01553 -0.00001 0.00021 0.00000 0.00021 -0.01532 D11 3.13321 -0.00002 0.00054 0.00000 0.00054 3.13375 D12 -3.05007 0.00001 -0.00082 0.00000 -0.00082 -3.05089 D13 0.09867 0.00000 -0.00049 0.00000 -0.00049 0.09818 D14 -1.58859 -0.00007 -0.00049 0.00000 -0.00049 -1.58907 D15 2.54952 -0.00001 -0.00026 0.00000 -0.00026 2.54926 D16 0.50682 0.00000 -0.00020 0.00000 -0.00020 0.50662 D17 1.43655 -0.00010 0.00061 0.00000 0.00061 1.43715 D18 -0.70853 -0.00004 0.00083 0.00000 0.00083 -0.70770 D19 -2.75123 -0.00003 0.00089 0.00000 0.00089 -2.75034 D20 -0.00609 -0.00001 0.00017 0.00000 0.00017 -0.00592 D21 3.12824 -0.00002 -0.00021 0.00000 -0.00021 3.12803 D22 -0.00274 0.00000 -0.00005 0.00000 -0.00005 -0.00279 D23 -3.13691 0.00001 0.00034 0.00000 0.00034 -3.13658 D24 0.01078 0.00001 -0.00009 0.00000 -0.00009 0.01068 D25 -3.13831 0.00001 -0.00044 0.00000 -0.00044 -3.13876 D26 -0.00499 0.00004 0.00096 0.00000 0.00096 -0.00403 D27 3.13699 0.00014 0.00388 0.00000 0.00388 3.14088 D28 0.00954 -0.00005 -0.00103 0.00000 -0.00103 0.00851 D29 -3.13867 -0.00006 -0.00253 0.00000 -0.00253 -3.14121 D30 0.89017 -0.00010 0.00764 0.00000 0.00764 0.89782 D31 3.01136 0.00022 0.00781 0.00000 0.00781 3.01917 D32 -1.14780 0.00008 0.00737 0.00000 0.00737 -1.14043 D33 3.02423 -0.00019 0.00731 0.00000 0.00731 3.03154 D34 -1.13776 0.00012 0.00748 0.00000 0.00748 -1.13029 D35 0.98626 -0.00001 0.00703 0.00000 0.00703 0.99330 D36 -1.16850 -0.00015 0.00692 0.00000 0.00692 -1.16158 D37 0.95269 0.00016 0.00708 0.00000 0.00708 0.95977 D38 3.07672 0.00003 0.00664 0.00000 0.00664 3.08336 D39 -1.01213 0.00021 0.00836 0.00000 0.00836 -1.00377 D40 1.12498 0.00036 0.00940 0.00000 0.00940 1.13437 D41 -3.09903 0.00027 0.00883 0.00000 0.00883 -3.09021 D42 -3.12878 -0.00003 0.00806 0.00000 0.00806 -3.12072 D43 -0.99167 0.00013 0.00910 0.00000 0.00910 -0.98257 D44 1.06750 0.00003 0.00853 0.00000 0.00853 1.07603 D45 1.04506 0.00008 0.00836 0.00000 0.00836 1.05342 D46 -3.10101 0.00023 0.00940 0.00000 0.00940 -3.09161 D47 -1.04184 0.00014 0.00883 0.00000 0.00883 -1.03301 D48 -0.04319 -0.00001 -0.00148 0.00000 -0.00148 -0.04467 D49 -3.13991 -0.00003 -0.00178 0.00000 -0.00178 3.14150 D50 2.03075 0.00004 -0.00102 0.00000 -0.00102 2.02973 D51 -1.06596 0.00001 -0.00132 0.00000 -0.00132 -1.06728 D52 -2.13962 -0.00017 -0.00154 0.00000 -0.00154 -2.14116 D53 1.04685 -0.00020 -0.00184 0.00000 -0.00184 1.04501 D54 1.00809 0.00031 0.00025 0.00000 0.00025 1.00834 D55 3.10743 0.00030 0.00022 0.00000 0.00022 3.10765 D56 -1.07827 0.00031 0.00030 0.00000 0.00030 -1.07797 D57 -1.13202 -0.00034 -0.00164 0.00000 -0.00164 -1.13366 D58 0.96733 -0.00035 -0.00168 0.00000 -0.00168 0.96565 D59 3.06481 -0.00034 -0.00159 0.00000 -0.00159 3.06322 D60 3.08246 0.00001 -0.00053 0.00000 -0.00053 3.08193 D61 -1.10138 0.00000 -0.00057 0.00000 -0.00057 -1.10195 D62 0.99610 0.00002 -0.00048 0.00000 -0.00048 0.99562 D63 2.33388 0.00003 -0.00251 0.00000 -0.00251 2.33137 D64 -0.80813 -0.00007 -0.00567 0.00000 -0.00567 -0.81380 D65 -1.80562 0.00008 -0.00142 0.00000 -0.00142 -1.80704 D66 1.33555 -0.00002 -0.00457 0.00000 -0.00457 1.33098 D67 0.27526 0.00004 -0.00207 0.00000 -0.00207 0.27319 D68 -2.86676 -0.00006 -0.00523 0.00000 -0.00523 -2.87198 D69 -0.00969 0.00003 0.00063 0.00000 0.00063 -0.00906 D70 3.13906 0.00004 0.00224 0.00000 0.00224 3.14130 D71 3.11328 -0.00001 -0.00053 0.00000 -0.00053 3.11276 D72 -0.02116 -0.00000 0.00109 0.00000 0.00109 -0.02007 D73 2.98831 0.00004 -0.00023 0.00000 -0.00023 2.98808 D74 -0.15358 0.00001 -0.00154 0.00000 -0.00154 -0.15512 D75 -0.16079 0.00002 -0.00193 0.00000 -0.00193 -0.16272 D76 2.98050 -0.00000 -0.00323 0.00000 -0.00323 2.97727 D77 3.13408 -0.00001 -0.00107 0.00000 -0.00107 3.13301 D78 -0.02192 -0.00000 -0.00095 0.00000 -0.00095 -0.02287 D79 -0.00722 0.00002 0.00022 0.00000 0.00022 -0.00700 D80 3.11996 0.00002 0.00034 0.00000 0.00034 3.12030 D81 -3.13587 0.00001 0.00116 0.00000 0.00116 -3.13471 D82 0.00032 -0.00000 0.00064 0.00000 0.00064 0.00096 D83 0.00543 -0.00001 -0.00011 0.00000 -0.00011 0.00532 D84 -3.14156 -0.00003 -0.00063 0.00000 -0.00063 3.14099 D85 0.00358 -0.00001 -0.00017 0.00000 -0.00017 0.00341 D86 3.13864 0.00000 -0.00002 0.00000 -0.00002 3.13862 D87 -3.12374 -0.00001 -0.00029 0.00000 -0.00029 -3.12403 D88 0.01132 -0.00001 -0.00014 0.00000 -0.00014 0.01118 D89 -3.14140 0.00001 0.00015 0.00000 0.00015 -3.14125 D90 0.00194 -0.00000 0.00001 0.00000 0.00001 0.00195 D91 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00667 D92 -3.13317 -0.00001 -0.00014 0.00000 -0.00014 -3.13332 D93 3.13965 -0.00000 -0.00004 0.00000 -0.00004 3.13960 D94 -0.00101 0.00000 0.00013 0.00000 0.00013 -0.00088 D95 -0.00371 0.00001 0.00010 0.00000 0.00010 -0.00360 D96 3.13883 0.00001 0.00027 0.00000 0.00027 3.13910 D97 -0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00008 D98 -3.13617 0.00002 0.00048 0.00000 0.00048 -3.13569 D99 3.14061 -0.00000 -0.00022 0.00000 -0.00022 3.14039 D100 0.00447 0.00001 0.00031 0.00000 0.00031 0.00478 D101 -3.09854 -0.00002 -0.00055 0.00000 -0.00055 -3.09910 D102 0.02715 -0.00002 -0.00037 0.00000 -0.00037 0.02678 D103 0.00048 0.00000 -0.00026 0.00000 -0.00026 0.00022 D104 3.12617 0.00001 -0.00008 0.00000 -0.00008 3.12610 D105 -0.03027 -0.00005 0.00037 0.00000 0.00037 -0.02990 D106 3.09661 0.00002 0.00051 0.00000 0.00051 3.09712 D107 -3.12841 -0.00008 0.00007 0.00000 0.00007 -3.12834 D108 -0.00152 -0.00001 0.00021 0.00000 0.00021 -0.00131 D109 3.14040 0.00001 0.00037 0.00000 0.00037 3.14077 D110 0.00115 0.00000 0.00014 0.00000 0.00014 0.00129 D111 0.01486 0.00001 0.00019 0.00000 0.00019 0.01505 D112 -3.12439 0.00000 -0.00004 0.00000 -0.00004 -3.12443 D113 -3.14100 -0.00001 -0.00019 0.00000 -0.00019 -3.14119 D114 -0.00155 -0.00000 -0.00009 0.00000 -0.00009 -0.00164 D115 -0.00175 -0.00001 0.00004 0.00000 0.00004 -0.00171 D116 3.13770 0.00001 0.00014 0.00000 0.00014 3.13784 D117 0.00071 0.00000 -0.00009 0.00000 -0.00009 0.00062 D118 3.14044 0.00003 0.00005 0.00000 0.00005 3.14049 D119 -3.13871 -0.00001 -0.00020 0.00000 -0.00020 -3.13890 D120 0.00102 0.00001 -0.00005 0.00000 -0.00005 0.00097 D121 3.12806 0.00008 0.00011 0.00000 0.00011 3.12816 D122 0.00093 0.00000 -0.00003 0.00000 -0.00003 0.00090 D123 -0.01172 0.00006 -0.00004 0.00000 -0.00004 -0.01176 D124 -3.13885 -0.00002 -0.00017 0.00000 -0.00017 -3.13902 Item Value Threshold Converged? Maximum Force 0.000970 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.070166 0.000006 NO RMS Displacement 0.015653 0.000004 NO Predicted change in Energy=-1.227520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963605 7.975070 6.668908 2 9 0 -2.060957 10.791785 2.877647 3 9 0 2.318020 9.579266 -0.092507 4 8 0 1.092266 8.384303 4.374065 5 7 0 1.149456 11.110601 5.086722 6 7 0 2.155371 10.796594 5.944458 7 7 0 2.812485 12.416604 4.484671 8 7 0 -0.480422 7.348853 6.481253 9 7 0 3.731972 4.293264 12.068058 10 6 0 3.117590 11.612265 5.536620 11 6 0 1.567298 12.064827 4.224665 12 6 0 -0.085902 10.365376 5.118112 13 6 0 -0.060547 9.155991 4.148217 14 6 0 -1.344925 8.288578 4.353972 15 6 0 -1.332728 7.070892 3.429848 16 6 0 -1.462529 7.852031 5.784009 17 6 0 -2.184809 7.303376 8.040095 18 6 0 -0.864056 7.034861 7.767333 19 6 0 2.951898 4.764152 11.336425 20 6 0 0.112431 6.458932 8.693072 21 6 0 -0.182848 6.295017 10.055030 22 6 0 0.740942 5.740657 10.922926 23 6 0 1.997586 5.336063 10.445688 24 6 0 2.304965 5.501457 9.087427 25 6 0 1.372187 6.055735 8.226709 26 6 0 0.026144 9.659349 2.716488 27 6 0 1.141815 9.367693 1.930388 28 6 0 1.233511 9.874274 0.642396 29 6 0 0.246272 10.676175 0.088315 30 6 0 -0.871367 10.974333 0.860492 31 6 0 -0.960434 10.465789 2.146007 32 1 0 4.080325 11.628980 6.028125 33 1 0 0.932522 12.465478 3.444602 34 1 0 1.016686 8.021869 5.272557 35 1 0 -2.214118 8.910943 4.117609 36 1 0 -2.733341 7.128313 8.954332 37 1 0 -1.144147 6.617697 10.444512 38 1 0 0.504613 5.620416 11.975035 39 1 0 3.276736 5.191333 8.717600 40 1 0 1.608245 6.178464 7.175175 41 1 0 1.937567 8.757636 2.338675 42 1 0 0.356734 11.055498 -0.920960 43 1 0 -1.674300 11.596567 0.481492 44 1 0 -0.918112 11.032150 4.877166 45 1 0 -0.207810 10.014935 6.145966 46 1 0 -0.438118 6.471544 3.612689 47 1 0 -2.212653 6.444681 3.595893 48 1 0 -1.327270 7.382343 2.381981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808568 0.000000 3 F 8.728444 5.428393 0.000000 4 O 4.678019 4.240053 4.783375 0.000000 5 N 5.408525 3.910039 5.525843 2.818484 0.000000 6 N 5.889800 5.213710 6.160624 3.068464 1.358740 7 N 7.606664 5.382657 5.407915 4.385298 2.198585 8 N 2.567793 5.228561 7.484673 2.825906 4.330353 9 N 9.356135 12.659087 13.334933 9.105064 10.093787 10 C 7.175807 5.878833 6.038167 3.984120 2.080295 11 C 6.574916 4.074227 5.037814 3.714059 1.352140 12 C 4.049655 3.017010 5.792008 2.422052 1.443072 13 C 4.021966 2.879550 4.880622 1.405520 2.483022 14 C 2.842066 2.993039 5.903746 2.439153 3.837013 15 C 3.737487 3.831487 5.659230 2.914994 5.022521 16 C 1.746829 4.176986 7.197870 2.966182 4.234023 17 C 1.714016 6.231791 9.570494 5.034620 5.859582 18 C 2.549242 6.281408 8.853061 4.142760 5.277458 19 C 8.190780 11.533083 12.418035 8.064625 9.087628 20 C 3.982199 7.570760 9.580580 4.829178 5.976555 21 C 4.692654 8.675428 10.955051 6.185822 7.046202 22 C 6.067366 9.904093 11.771230 7.071059 7.941313 23 C 6.770660 10.174081 11.364902 6.853902 7.923580 24 C 6.302842 9.252579 10.044893 5.656609 6.985938 25 C 4.990960 7.926483 9.084010 4.510372 5.954897 26 C 5.234216 2.379994 3.626233 2.347322 2.997661 27 C 6.422418 3.630851 2.349537 2.634591 3.605584 28 C 7.585619 4.085546 1.342859 4.020611 4.613849 29 C 7.804069 3.621746 2.351179 4.933157 5.097896 30 C 6.863726 2.348906 3.609239 4.786366 4.686503 31 C 5.538323 1.361147 4.067570 3.675650 3.676305 32 H 7.961068 6.952823 6.690978 4.710875 3.121690 33 H 6.763115 3.476147 4.770845 4.188724 2.139932 34 H 4.218377 4.783296 5.736102 0.971781 3.097165 35 H 2.818993 2.257993 6.221897 3.357870 4.134164 36 H 2.448097 7.127359 10.647475 6.098494 6.774448 37 H 4.405459 8.690282 11.479820 6.706174 7.358853 38 H 6.762241 10.774399 12.829128 8.109202 8.832146 39 H 7.133595 9.693352 9.888937 5.816637 7.262666 40 H 4.938209 7.294829 8.055336 3.602524 5.375695 41 H 6.586715 4.518456 2.594314 2.235335 3.702611 42 H 8.838540 4.510453 2.590798 5.976083 6.060007 43 H 7.284344 2.557095 4.509722 5.755401 5.423827 44 H 4.091470 2.315588 6.105823 3.362413 2.079641 45 H 3.468274 3.836608 6.744492 2.736565 2.040748 46 H 4.240183 4.673155 5.566212 2.565232 5.119962 47 H 3.514178 4.408651 6.630001 3.910265 5.941141 48 H 4.626733 3.522538 4.923180 3.290361 5.229694 6 7 8 9 10 6 N 0.000000 7 N 2.277545 0.000000 8 N 4.372924 6.364878 0.000000 9 N 9.070693 11.150869 7.635004 0.000000 10 C 1.325714 1.358914 5.658154 9.828781 0.000000 11 C 2.216288 1.319788 5.614780 11.251748 2.080732 12 C 2.427365 3.606859 3.333647 9.987415 3.462982 13 C 3.290646 4.358797 2.980788 10.037590 4.249882 14 C 4.590409 5.860183 2.481083 10.062035 5.688549 15 C 5.689547 6.846319 3.180371 10.391587 6.698350 16 C 4.667482 6.387437 1.305324 8.895895 5.931109 17 C 5.952430 7.984929 2.310193 7.764892 7.276631 18 C 5.156593 7.297670 1.378321 6.865571 6.463917 19 C 8.130075 10.272584 6.483378 1.168563 8.975625 20 C 5.526644 7.777840 2.456742 5.402011 6.749149 21 C 6.529033 8.801974 3.737781 4.835816 7.718942 22 C 7.235209 9.503193 4.879189 3.514617 8.314838 23 C 7.078373 9.291493 5.090048 2.593764 8.046370 24 C 6.159473 8.322391 4.238325 3.518557 7.114110 25 C 5.319567 7.519173 2.854984 4.840542 6.415454 26 C 4.030722 4.300305 4.446173 11.400873 4.617799 27 C 4.379705 4.314089 5.236195 11.628892 4.684731 28 C 5.460069 4.870285 6.588442 12.959003 5.524834 29 C 6.160647 5.379823 7.243536 14.014490 6.229347 30 C 5.919412 5.365220 6.699992 13.836075 6.179394 31 C 4.924012 4.848705 5.360975 12.592293 5.425951 32 H 2.098884 2.147096 6.270982 9.508674 1.081071 33 H 3.244967 2.149045 6.115350 12.205982 3.143093 34 H 3.073622 4.812417 2.038438 8.213045 4.168270 35 H 5.097596 6.139311 3.321542 10.949365 6.143114 36 H 6.812866 8.871307 3.352672 7.715768 8.125269 37 H 6.971405 9.208799 4.084427 5.640517 8.197288 38 H 8.117000 10.374006 5.842896 3.490821 9.175135 39 H 6.353481 8.386760 4.875692 3.498477 7.167449 40 H 4.810524 6.899522 2.492764 5.657252 5.872749 41 H 4.148067 4.331147 4.999229 10.854097 4.446146 42 H 7.101836 6.091319 8.320625 15.027795 7.045044 43 H 6.719399 6.068702 7.447519 14.724623 6.965398 44 H 3.262038 3.998515 4.041205 10.897009 4.130170 45 H 2.497242 4.201202 2.700875 9.128558 3.739125 46 H 5.556023 6.831582 3.000020 9.676147 6.539999 47 H 6.598071 7.855305 3.484746 10.570939 7.673451 48 H 6.039630 6.848552 4.185965 11.355987 6.899331 11 12 13 14 15 11 C 0.000000 12 C 2.533664 0.000000 13 C 3.334224 1.550468 0.000000 14 C 4.770516 2.546004 1.563448 0.000000 15 C 5.829346 3.906205 2.546004 1.528697 0.000000 16 C 5.418400 2.942010 2.518270 1.499803 2.483768 17 C 7.162907 4.724324 4.805351 3.906857 4.694089 18 C 6.615327 4.326225 4.271162 3.667979 4.362881 19 C 10.285626 8.903333 8.946139 8.924063 9.284020 20 C 7.315010 5.299055 5.287699 4.929430 5.492223 21 C 8.387305 6.399248 6.564341 6.150347 6.768843 22 C 9.249037 7.467768 7.629127 7.348054 7.887702 23 C 9.174014 7.616953 7.647608 7.549750 7.957552 24 C 8.201734 6.717843 6.583849 6.595099 6.906818 25 C 7.222439 5.510209 5.319626 5.231289 5.599731 26 C 3.230492 2.505758 1.520109 2.537754 3.009240 27 C 3.566410 3.558686 2.531651 3.636224 3.694190 28 C 4.212195 4.691915 3.805429 4.789422 4.713218 29 C 4.558822 5.050327 4.346021 5.140853 5.163057 30 C 4.295803 4.372083 3.843557 4.431923 4.695881 31 C 3.642412 3.099725 2.556210 3.124611 3.648586 32 H 3.123738 4.447726 5.176538 6.587443 7.538458 33 H 1.082571 2.871977 3.526182 4.843574 5.850909 34 H 4.212691 2.594529 1.926345 2.547968 3.133637 35 H 4.925196 2.765083 2.167685 1.094853 2.153056 36 H 8.076783 5.674865 5.861234 4.943402 5.699557 37 H 8.701130 6.598145 6.874625 6.318768 7.031818 38 H 10.135481 8.359470 8.606903 8.283748 8.860019 39 H 8.387703 7.143834 6.909069 7.070638 7.262246 40 H 6.584562 4.963051 4.562128 4.597062 4.844917 41 H 3.825124 3.795329 2.724993 3.880231 3.838045 42 H 5.381604 6.094472 5.429438 6.194869 6.136847 43 H 4.973788 5.053423 4.690999 5.103663 5.412135 44 H 2.769376 1.093259 2.187866 2.825436 4.237712 45 H 3.323321 1.092774 2.179558 2.735796 4.160544 46 H 5.973360 4.189544 2.763261 2.161808 1.092235 47 H 6.802164 4.712968 3.505400 2.174303 1.092694 48 H 5.805141 4.233898 2.805353 2.170328 1.093186 16 17 18 19 20 16 C 0.000000 17 C 2.431591 0.000000 18 C 2.226996 1.375096 0.000000 19 C 7.736374 6.610537 5.697020 0.000000 20 C 3.589412 2.533136 1.463631 4.233457 0.000000 21 C 4.722658 3.014066 2.498994 3.716471 1.403206 22 C 5.976759 4.394635 3.769449 2.452115 2.425529 23 C 6.327222 5.210530 4.271825 1.425204 2.808256 24 C 5.534598 4.949938 3.759876 2.453596 2.424763 25 C 4.150793 3.774077 2.484049 3.719409 1.402515 26 C 3.859045 6.227336 5.761200 10.335681 6.780094 27 C 4.891854 7.256470 6.598148 10.627442 7.433332 28 C 6.147706 8.545197 7.951527 11.976162 8.816732 29 C 6.583064 8.973113 8.570841 12.992013 9.583575 30 C 5.859971 8.169930 7.951349 12.764359 9.094285 31 C 4.507648 6.800017 6.586339 11.501251 7.750484 32 H 6.711793 7.874692 6.969769 8.750843 7.040988 33 H 5.700262 7.581794 7.169749 11.210226 8.018577 34 H 2.537112 4.292443 3.276474 7.150402 3.867864 35 H 2.112598 4.239225 4.320051 9.797699 5.688590 36 H 3.491372 1.080446 2.216287 6.601937 2.935089 37 H 4.831691 2.708201 2.723925 4.583527 2.161420 38 H 6.868665 5.054611 4.645284 2.670247 3.410014 39 H 6.176237 5.894761 4.631173 2.673247 3.408846 40 H 3.763752 4.049787 2.682600 4.595833 2.149450 41 H 4.924541 7.184362 6.347234 9.896276 6.999538 42 H 7.650394 10.041831 9.651025 14.019964 10.659161 43 H 6.494850 8.707732 8.634184 13.634997 9.849759 44 H 3.351404 5.050980 4.932982 9.797285 6.044624 45 H 2.526556 3.853415 3.455479 8.030898 4.385825 46 H 2.769439 4.831645 4.214239 8.606014 5.110142 47 H 2.707614 4.526485 4.423566 9.455823 5.602451 48 H 3.436960 5.723274 5.416394 10.263930 6.538754 21 22 23 24 25 21 C 0.000000 22 C 1.383455 0.000000 23 C 2.413815 1.403783 0.000000 24 C 2.784817 2.423312 1.402394 0.000000 25 C 2.412084 2.786993 2.415143 1.384967 0.000000 26 C 8.075680 9.122100 9.072922 7.941659 6.720149 27 C 8.786688 9.704732 9.460271 8.217293 7.117992 28 C 10.169308 11.091380 10.829760 9.570167 8.492484 29 C 10.895600 11.916075 11.783848 10.583003 9.426008 30 C 10.339709 11.456154 11.484640 10.379013 9.137139 31 C 8.975111 10.112164 10.195522 9.137326 7.865408 32 H 7.927280 8.353616 7.965768 7.075151 6.574864 33 H 9.111333 10.059087 10.048787 9.067671 8.009161 34 H 5.224265 6.099724 5.910753 4.750302 3.566382 35 H 6.798683 8.068174 8.400167 7.532981 6.156177 36 H 2.900161 4.227481 5.274275 5.296122 4.305256 37 H 1.086239 2.133457 3.393092 3.870923 3.400940 38 H 2.148048 1.085009 2.156092 3.404952 3.871968 39 H 3.869827 3.405212 2.154869 1.085029 2.148364 40 H 3.393401 3.871631 3.399629 2.144869 1.084671 41 H 8.372741 9.177333 8.799683 7.502222 6.502990 42 H 11.976046 12.987408 12.829848 11.610804 10.474189 43 H 11.044613 12.212641 12.327280 11.271514 9.998515 44 H 7.056296 8.203875 8.482637 7.661794 6.421030 45 H 5.396220 6.479886 6.726308 5.944553 4.743538 46 H 6.449812 7.440694 7.342468 6.199865 4.973860 47 H 6.772219 7.931254 8.116331 7.173248 5.869141 48 H 7.833751 8.939819 8.959090 7.854544 6.573265 26 27 28 29 30 26 C 0.000000 27 C 1.395614 0.000000 28 C 2.409520 1.387067 0.000000 29 C 2.826604 2.430505 1.387333 0.000000 30 C 2.445287 2.789063 2.384997 1.390782 0.000000 31 C 1.396112 2.381545 2.724726 2.394682 1.385315 32 H 5.593100 5.526275 6.339513 7.133663 7.186950 33 H 3.037438 3.454406 3.828484 3.864869 3.486424 34 H 3.193118 3.605135 4.991674 5.874968 5.634546 35 H 2.746274 4.031729 4.989114 5.040315 4.082814 36 H 7.275411 8.328713 9.610645 10.003584 9.152544 37 H 8.387108 9.234632 10.599058 11.209609 10.531293 38 H 10.112497 10.739789 12.126636 12.919813 12.413332 39 H 8.157380 8.250219 9.555816 10.664510 10.601131 40 H 5.873627 6.156016 7.515094 8.503409 8.308072 41 H 2.146944 1.082631 2.149404 3.406668 3.871547 42 H 3.910185 3.405175 2.146651 1.083846 2.165270 43 H 3.411675 3.872683 3.383422 2.165711 1.084212 44 H 2.728503 3.961972 4.889114 4.941216 4.017362 45 H 3.455791 4.473423 5.690911 6.110529 5.412669 46 H 3.343773 3.703243 4.816177 5.528882 5.295036 47 H 4.014929 4.750827 5.688699 6.021209 5.458866 48 H 2.669903 3.200302 3.974101 4.311180 3.927489 31 32 33 34 35 31 C 0.000000 32 H 6.467851 0.000000 33 H 3.044402 4.157281 0.000000 34 H 4.433629 4.792496 4.805639 0.000000 35 H 2.806508 7.117430 4.794685 3.544355 0.000000 36 H 7.786864 8.674372 8.501824 5.330724 5.180855 37 H 9.149139 8.480126 9.354562 5.778410 6.814215 38 H 11.055939 9.179013 10.945605 7.138096 8.941936 39 H 9.431825 7.022985 9.285097 4.998808 8.071239 40 H 7.090261 6.093851 7.341684 2.714413 5.605855 41 H 3.369468 5.142769 3.997660 3.161810 4.519358 42 H 3.389539 7.904669 4.623603 6.928065 6.049427 43 H 2.135152 7.992615 4.041107 6.555469 4.552507 44 H 2.789585 5.163843 2.744360 3.600218 2.599246 45 H 4.095044 4.583353 3.821372 2.496907 3.059135 46 H 4.286954 7.269787 6.150947 2.697243 3.059377 47 H 4.454160 8.508483 6.794484 3.965773 2.520841 48 H 3.114144 7.782697 5.663398 3.776050 2.476998 36 37 38 39 40 36 H 0.000000 37 H 2.237611 0.000000 38 H 4.677900 2.460788 0.000000 39 H 6.318937 4.955901 4.298798 0.000000 40 H 4.787170 4.296180 4.956620 2.477370 0.000000 41 H 8.260690 8.932016 10.234987 7.429844 5.491112 42 H 11.067644 12.293115 13.995309 11.654041 9.534104 43 H 9.637213 11.150425 13.136345 11.548733 9.216091 44 H 5.929442 7.108715 9.038294 8.152350 5.934779 45 H 4.753716 5.558368 7.334670 6.482475 4.367589 46 H 5.850859 6.869763 8.458250 6.441987 4.118835 47 H 5.426909 6.933630 8.847201 7.611580 5.242270 48 H 6.725873 8.100779 9.924055 8.132494 5.748155 41 42 43 44 45 41 H 0.000000 42 H 4.290037 0.000000 43 H 4.955223 2.526802 0.000000 44 H 4.446600 5.936670 4.495813 0.000000 45 H 4.547407 7.165398 6.061222 1.774573 0.000000 46 H 3.534573 6.496030 6.131754 4.756935 4.361898 47 H 4.914741 6.947182 6.044108 4.935826 4.823794 48 H 3.542946 5.218942 4.635943 4.440096 4.727717 46 47 48 46 H 0.000000 47 H 1.774818 0.000000 48 H 1.770534 1.771072 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372240 0.0726815 0.0649736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7985995989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3126.7939769362 Hartrees. 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-54107.chk" B after Tr= -0.010793 0.003307 -0.002815 Rot= 1.000000 -0.000057 -0.000051 0.000277 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401078 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025731 -0.000038543 -0.000015994 2 9 -0.000000008 -0.000049386 -0.000000300 3 9 0.000004818 0.000001552 -0.000001326 4 8 0.000032864 0.000021538 -0.000243995 5 7 -0.000074033 0.000066644 -0.000055936 6 7 -0.000041237 -0.000041504 -0.000005787 7 7 0.000033636 0.000008089 0.000006128 8 7 -0.000108983 -0.000049484 0.000098811 9 7 -0.000001804 0.000000981 -0.000002306 10 6 0.000013588 0.000024242 -0.000016631 11 6 0.000004254 -0.000073735 0.000014622 12 6 -0.000011090 0.000062989 0.000114799 13 6 0.000153146 -0.000054979 0.000009188 14 6 0.000026913 -0.000121940 -0.000026208 15 6 -0.000027508 0.000019383 -0.000034030 16 6 -0.000125396 0.000066988 -0.000016090 17 6 0.000065782 0.000025964 0.000014416 18 6 -0.000041608 -0.000061483 0.000100035 19 6 0.000005298 -0.000003387 0.000002812 20 6 0.000003137 0.000016653 0.000001085 21 6 -0.000001385 -0.000010883 -0.000019986 22 6 0.000014337 -0.000000747 0.000001704 23 6 -0.000011828 0.000007189 0.000000263 24 6 0.000003534 0.000003247 -0.000010575 25 6 0.000035179 -0.000001468 -0.000007262 26 6 0.000032637 0.000042606 0.000055037 27 6 0.000021923 -0.000006618 -0.000014987 28 6 -0.000009236 0.000005880 -0.000005455 29 6 0.000000818 -0.000009800 -0.000000555 30 6 0.000004934 0.000006873 -0.000007787 31 6 -0.000011004 0.000046718 0.000013179 32 1 -0.000010418 0.000004472 0.000003576 33 1 -0.000013700 -0.000020649 -0.000012410 34 1 -0.000007642 0.000051097 0.000087433 35 1 0.000004421 0.000024586 -0.000010333 36 1 -0.000004117 -0.000013243 -0.000003147 37 1 -0.000011697 -0.000009373 -0.000008360 38 1 -0.000001923 -0.000002632 -0.000000808 39 1 -0.000000601 0.000005028 -0.000003575 40 1 0.000008770 -0.000011416 0.000016503 41 1 -0.000004585 0.000000815 0.000000483 42 1 -0.000001646 0.000004762 -0.000000786 43 1 -0.000000523 0.000000106 0.000004886 44 1 0.000025802 -0.000000692 0.000009991 45 1 0.000002701 0.000055644 -0.000012385 46 1 0.000001695 0.000011199 0.000001658 47 1 -0.000004857 0.000002538 -0.000010100 48 1 0.000000912 -0.000005820 -0.000009495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243995 RMS 0.000041480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221175 RMS 0.000042730 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities 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= -1.18D-05 DEPred=-1.23D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 1.2613D-01 1.1151D-01 Trust test= 9.60D-01 RLast= 3.72D-02 DXMaxT set to 1.12D-01 ITU= 1 -1 -1 0 Eigenvalues --- 0.00229 0.00385 0.00486 0.00694 0.01014 Eigenvalues --- 0.01140 0.01209 0.01342 0.01470 0.01652 Eigenvalues --- 0.01706 0.01755 0.01755 0.01780 0.01852 Eigenvalues --- 0.01976 0.02048 0.02048 0.02123 0.02132 Eigenvalues --- 0.02153 0.02160 0.02173 0.02175 0.02198 Eigenvalues --- 0.02208 0.02209 0.02218 0.02229 0.02235 Eigenvalues --- 0.02242 0.02245 0.02255 0.02259 0.02309 Eigenvalues --- 0.02431 0.02474 0.02515 0.04336 0.04539 Eigenvalues --- 0.05025 0.05387 0.05417 0.05575 0.05667 Eigenvalues --- 0.05883 0.06552 0.07367 0.09491 0.12790 Eigenvalues --- 0.15947 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16096 0.16289 Eigenvalues --- 0.17359 0.19026 0.19678 0.21660 0.22028 Eigenvalues --- 0.22385 0.22970 0.23213 0.23494 0.23710 Eigenvalues --- 0.23871 0.23985 0.24072 0.24603 0.24878 Eigenvalues --- 0.24978 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25551 0.26665 0.27568 0.29547 0.29908 Eigenvalues --- 0.30250 0.30339 0.33389 0.34245 0.34384 Eigenvalues --- 0.34449 0.34499 0.34542 0.34616 0.35251 Eigenvalues --- 0.35393 0.35395 0.35406 0.35482 0.35524 Eigenvalues --- 0.35624 0.35686 0.35840 0.35888 0.35982 Eigenvalues --- 0.36835 0.39241 0.41474 0.41687 0.42274 Eigenvalues --- 0.42793 0.43094 0.44850 0.45100 0.45163 Eigenvalues --- 0.46476 0.46646 0.46679 0.46916 0.47144 Eigenvalues --- 0.47661 0.48014 0.48339 0.49060 0.50719 Eigenvalues --- 0.52725 0.53042 0.53761 0.56570 0.57525 Eigenvalues --- 0.60980 0.63258 1.22352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.59473207D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.00603 0.97983 1.01414 Iteration 1 RMS(Cart)= 0.00430704 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30103 -0.00001 0.00001 0.00002 0.00003 3.30106 R2 3.23902 0.00005 0.00004 0.00020 0.00024 3.23926 R3 2.57219 -0.00001 0.00000 -0.00001 -0.00001 2.57219 R4 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53763 R5 2.65605 -0.00004 0.00001 -0.00005 -0.00004 2.65601 R6 1.83640 0.00006 0.00000 0.00008 0.00009 1.83649 R7 2.56765 -0.00002 0.00001 -0.00001 -0.00000 2.56765 R8 2.55517 -0.00005 0.00000 -0.00006 -0.00005 2.55512 R9 2.72701 -0.00008 -0.00002 -0.00021 -0.00023 2.72678 R10 2.50524 0.00003 0.00000 0.00005 0.00005 2.50529 R11 2.56797 -0.00001 0.00002 0.00003 0.00004 2.56802 R12 2.49404 0.00003 0.00001 0.00007 0.00008 2.49412 R13 2.46671 0.00006 -0.00002 0.00002 -0.00000 2.46670 R14 2.60465 0.00003 -0.00003 -0.00004 -0.00007 2.60458 R15 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 R16 2.04293 -0.00001 -0.00001 -0.00003 -0.00004 2.04289 R17 2.04576 0.00001 -0.00000 0.00003 0.00003 2.04579 R18 2.92996 0.00008 0.00002 0.00035 0.00037 2.93033 R19 2.06596 -0.00002 0.00001 -0.00004 -0.00003 2.06593 R20 2.06504 -0.00003 -0.00001 -0.00012 -0.00012 2.06492 R21 2.95449 0.00021 0.00001 0.00074 0.00075 2.95523 R22 2.87259 -0.00002 -0.00002 -0.00011 -0.00014 2.87245 R23 2.88882 0.00001 0.00001 0.00004 0.00004 2.88886 R24 2.83422 0.00018 -0.00004 0.00037 0.00033 2.83454 R25 2.06897 0.00001 0.00000 0.00004 0.00004 2.06901 R26 2.06402 -0.00001 -0.00000 -0.00002 -0.00002 2.06400 R27 2.06489 0.00000 -0.00000 -0.00001 -0.00001 2.06488 R28 2.06582 0.00001 0.00000 0.00001 0.00001 2.06584 R29 2.59855 -0.00006 0.00001 -0.00006 -0.00005 2.59851 R30 2.04175 0.00000 -0.00000 -0.00001 -0.00001 2.04174 R31 2.76586 0.00001 -0.00003 -0.00007 -0.00010 2.76576 R32 2.69324 0.00000 -0.00000 0.00000 0.00000 2.69325 R33 2.65167 -0.00002 -0.00001 -0.00005 -0.00006 2.65162 R34 2.65037 0.00004 0.00000 0.00006 0.00006 2.65043 R35 2.61435 0.00001 -0.00000 0.00000 0.00000 2.61435 R36 2.05269 0.00001 0.00000 0.00002 0.00002 2.05271 R37 2.65277 -0.00001 0.00001 0.00002 0.00003 2.65280 R38 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R39 2.65014 0.00000 0.00001 0.00002 0.00003 2.65017 R40 2.61721 -0.00001 -0.00001 -0.00006 -0.00008 2.61713 R41 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R42 2.04973 -0.00002 0.00000 -0.00002 -0.00002 2.04971 R43 2.63733 0.00002 0.00001 0.00005 0.00006 2.63739 R44 2.63827 -0.00001 0.00000 -0.00000 0.00000 2.63827 R45 2.62118 0.00001 -0.00001 0.00001 0.00000 2.62118 R46 2.04588 -0.00000 0.00001 0.00000 0.00001 2.04589 R47 2.62168 0.00000 0.00001 0.00002 0.00003 2.62171 R48 2.62820 0.00000 0.00001 0.00002 0.00003 2.62822 R49 2.04817 0.00000 -0.00000 -0.00000 -0.00001 2.04816 R50 2.61787 0.00000 -0.00000 -0.00000 -0.00001 2.61786 R51 2.04886 -0.00000 -0.00001 -0.00002 -0.00002 2.04884 A1 1.55800 0.00007 -0.00002 0.00017 0.00015 1.55815 A2 1.86455 -0.00007 -0.00002 -0.00040 -0.00042 1.86413 A3 1.91429 0.00002 0.00001 0.00005 0.00007 1.91436 A4 2.09519 -0.00002 -0.00005 -0.00015 -0.00020 2.09499 A5 2.26901 0.00001 0.00003 -0.00004 -0.00001 2.26901 A6 1.77312 -0.00001 0.00001 -0.00003 -0.00002 1.77310 A7 1.77886 -0.00002 0.00002 -0.00001 0.00001 1.77887 A8 1.95714 0.00012 0.00002 0.00044 0.00045 1.95760 A9 2.02568 0.00000 -0.00002 -0.00000 -0.00003 2.02566 A10 2.11298 -0.00000 0.00000 -0.00003 -0.00003 2.11295 A11 2.14449 0.00000 0.00002 0.00004 0.00006 2.14455 A12 1.93270 0.00001 -0.00002 -0.00002 -0.00004 1.93266 A13 2.14049 -0.00002 0.00001 -0.00011 -0.00010 2.14039 A14 2.20996 0.00001 0.00002 0.00013 0.00014 2.21011 A15 1.95541 -0.00020 -0.00004 -0.00089 -0.00093 1.95449 A16 1.90911 0.00005 0.00007 -0.00019 -0.00011 1.90900 A17 1.85623 0.00004 -0.00008 0.00009 0.00001 1.85624 A18 1.92870 0.00003 0.00004 -0.00005 -0.00001 1.92869 A19 1.91779 0.00012 -0.00001 0.00101 0.00100 1.91879 A20 1.89438 -0.00004 0.00001 0.00006 0.00007 1.89444 A21 1.91894 0.00001 -0.00005 0.00036 0.00030 1.91925 A22 1.92628 0.00005 -0.00003 0.00088 0.00085 1.92713 A23 1.86124 -0.00002 -0.00001 -0.00058 -0.00059 1.86065 A24 1.91452 0.00007 -0.00000 0.00071 0.00071 1.91523 A25 1.90903 -0.00008 0.00004 -0.00093 -0.00089 1.90815 A26 1.93319 -0.00004 0.00005 -0.00048 -0.00043 1.93276 A27 1.93459 -0.00009 -0.00000 -0.00008 -0.00008 1.93451 A28 1.92985 0.00022 -0.00025 0.00128 0.00103 1.93088 A29 1.88430 -0.00006 0.00010 -0.00060 -0.00049 1.88381 A30 1.92322 -0.00005 0.00002 0.00021 0.00022 1.92344 A31 1.90564 0.00004 0.00004 -0.00049 -0.00045 1.90519 A32 1.88499 -0.00006 0.00009 -0.00037 -0.00028 1.88471 A33 1.92030 -0.00001 -0.00000 -0.00005 -0.00005 1.92025 A34 1.93714 0.00000 -0.00001 -0.00000 -0.00001 1.93713 A35 1.93110 0.00001 0.00002 0.00010 0.00011 1.93121 A36 1.89617 0.00001 0.00000 0.00006 0.00007 1.89624 A37 1.88884 -0.00000 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-3.13799 D26 -0.00403 -0.00001 -0.00009 -0.00093 -0.00102 -0.00505 D27 3.14088 0.00003 -0.00061 0.00015 -0.00046 3.14041 D28 0.00851 0.00000 0.00013 0.00062 0.00075 0.00926 D29 -3.14121 0.00001 0.00034 0.00137 0.00171 -3.13950 D30 0.89782 -0.00004 -0.00131 -0.00029 -0.00161 0.89621 D31 3.01917 0.00008 -0.00138 0.00149 0.00010 3.01927 D32 -1.14043 0.00003 -0.00129 0.00075 -0.00055 -1.14098 D33 3.03154 -0.00009 -0.00121 -0.00119 -0.00240 3.02914 D34 -1.13029 0.00003 -0.00128 0.00059 -0.00069 -1.13098 D35 0.99330 -0.00003 -0.00119 -0.00015 -0.00135 0.99195 D36 -1.16158 -0.00004 -0.00118 -0.00051 -0.00169 -1.16327 D37 0.95977 0.00008 -0.00125 0.00127 0.00002 0.95979 D38 3.08336 0.00002 -0.00117 0.00053 -0.00064 3.08272 D39 -1.00377 0.00002 -0.00012 0.00027 0.00015 -1.00363 D40 1.13437 0.00005 -0.00027 0.00136 0.00110 1.13547 D41 -3.09021 0.00006 -0.00023 0.00128 0.00105 -3.08916 D42 -3.12072 -0.00008 -0.00003 -0.00121 -0.00124 -3.12196 D43 -0.98257 -0.00005 -0.00018 -0.00011 -0.00030 -0.98287 D44 1.07603 -0.00003 -0.00015 -0.00019 -0.00034 1.07570 D45 1.05342 -0.00000 -0.00012 -0.00020 -0.00032 1.05311 D46 -3.09161 0.00003 -0.00026 0.00089 0.00063 -3.09099 D47 -1.03301 0.00004 -0.00023 0.00081 0.00058 -1.03242 D48 -0.04467 0.00002 0.00012 -0.00053 -0.00041 -0.04508 D49 3.14150 0.00001 0.00015 -0.00062 -0.00047 3.14103 D50 2.02973 -0.00002 0.00007 -0.00093 -0.00085 2.02888 D51 -1.06728 -0.00003 0.00011 -0.00102 -0.00092 -1.06820 D52 -2.14116 -0.00001 0.00013 -0.00096 -0.00083 -2.14199 D53 1.04501 -0.00002 0.00016 -0.00105 -0.00089 1.04412 D54 1.00834 0.00010 -0.00011 0.00130 0.00118 1.00952 D55 3.10765 0.00010 -0.00011 0.00134 0.00123 3.10888 D56 -1.07797 0.00010 -0.00012 0.00130 0.00118 -1.07679 D57 -1.13366 -0.00009 0.00019 -0.00042 -0.00023 -1.13389 D58 0.96565 -0.00009 0.00019 -0.00038 -0.00019 0.96547 D59 3.06322 -0.00009 0.00018 -0.00041 -0.00023 3.06299 D60 3.08193 -0.00001 0.00004 0.00021 0.00025 3.08218 D61 -1.10195 -0.00001 0.00004 0.00025 0.00029 -1.10166 D62 0.99562 -0.00001 0.00003 0.00022 0.00025 0.99587 D63 2.33137 0.00003 0.00037 0.00170 0.00208 2.33344 D64 -0.81380 -0.00001 0.00094 0.00054 0.00148 -0.81233 D65 -1.80704 0.00003 0.00021 0.00262 0.00283 -1.80421 D66 1.33098 -0.00001 0.00078 0.00145 0.00223 1.33321 D67 0.27319 0.00001 0.00033 0.00192 0.00225 0.27543 D68 -2.87198 -0.00003 0.00090 0.00075 0.00165 -2.87034 D69 -0.00906 0.00001 -0.00011 -0.00003 -0.00014 -0.00919 D70 3.14130 -0.00000 -0.00033 -0.00083 -0.00116 3.14014 D71 3.11276 -0.00000 0.00008 0.00001 0.00009 3.11285 D72 -0.02007 -0.00001 -0.00014 -0.00079 -0.00093 -0.02100 D73 2.98808 0.00002 -0.00000 0.00128 0.00128 2.98936 D74 -0.15512 0.00002 0.00018 0.00182 0.00200 -0.15312 D75 -0.16272 0.00003 0.00023 0.00213 0.00236 -0.16036 D76 2.97727 0.00003 0.00042 0.00266 0.00308 2.98035 D77 3.13301 0.00001 0.00015 0.00059 0.00074 3.13376 D78 -0.02287 0.00001 0.00013 0.00064 0.00077 -0.02210 D79 -0.00700 0.00000 -0.00003 0.00006 0.00003 -0.00697 D80 3.12030 0.00001 -0.00006 0.00011 0.00006 3.12036 D81 -3.13471 -0.00001 -0.00016 -0.00065 -0.00082 -3.13553 D82 0.00096 -0.00001 -0.00009 -0.00039 -0.00048 0.00048 D83 0.00532 -0.00001 0.00002 -0.00013 -0.00011 0.00521 D84 3.14099 -0.00000 0.00009 0.00013 0.00022 3.14122 D85 0.00341 -0.00000 0.00002 0.00003 0.00005 0.00346 D86 3.13862 0.00000 0.00000 0.00004 0.00004 3.13866 D87 -3.12403 -0.00000 0.00005 -0.00002 0.00002 -3.12400 D88 0.01118 -0.00000 0.00002 -0.00001 0.00001 0.01120 D89 -3.14125 0.00000 -0.00002 0.00000 -0.00002 -3.14127 D90 0.00195 -0.00000 -0.00000 -0.00006 -0.00006 0.00190 D91 0.00667 -0.00000 0.00000 -0.00001 -0.00001 0.00666 D92 -3.13332 -0.00000 0.00002 -0.00007 -0.00004 -3.13336 D93 3.13960 -0.00000 0.00001 -0.00007 -0.00006 3.13954 D94 -0.00088 -0.00000 -0.00001 -0.00013 -0.00014 -0.00102 D95 -0.00360 0.00000 -0.00001 -0.00001 -0.00002 -0.00363 D96 3.13910 0.00000 -0.00004 -0.00007 -0.00010 3.13900 D97 -0.00008 0.00000 0.00001 0.00011 0.00011 0.00003 D98 -3.13569 -0.00000 -0.00007 -0.00016 -0.00023 -3.13592 D99 3.14039 0.00000 0.00003 0.00016 0.00019 3.14058 D100 0.00478 0.00000 -0.00004 -0.00011 -0.00015 0.00463 D101 -3.09910 -0.00000 0.00007 0.00015 0.00023 -3.09887 D102 0.02678 0.00000 0.00004 0.00010 0.00014 0.02692 D103 0.00022 0.00000 0.00004 0.00023 0.00028 0.00050 D104 3.12610 0.00000 0.00001 0.00018 0.00019 3.12629 D105 -0.02990 -0.00002 -0.00005 -0.00081 -0.00086 -0.03077 D106 3.09712 0.00000 -0.00007 -0.00015 -0.00021 3.09690 D107 -3.12834 -0.00003 -0.00002 -0.00091 -0.00092 -3.12926 D108 -0.00131 -0.00000 -0.00003 -0.00024 -0.00028 -0.00159 D109 3.14077 0.00000 -0.00006 -0.00015 -0.00021 3.14057 D110 0.00129 -0.00000 -0.00002 -0.00008 -0.00010 0.00119 D111 0.01505 -0.00000 -0.00002 -0.00010 -0.00012 0.01493 D112 -3.12443 -0.00000 0.00001 -0.00003 -0.00002 -3.12445 D113 -3.14119 -0.00000 0.00002 -0.00001 0.00001 -3.14118 D114 -0.00164 0.00000 0.00001 0.00004 0.00006 -0.00159 D115 -0.00171 -0.00000 -0.00001 -0.00008 -0.00009 -0.00180 D116 3.13784 0.00000 -0.00002 -0.00003 -0.00005 3.13779 D117 0.00062 0.00000 0.00002 0.00008 0.00010 0.00071 D118 3.14049 0.00001 -0.00000 0.00022 0.00021 3.14071 D119 -3.13890 -0.00000 0.00003 0.00003 0.00006 -3.13885 D120 0.00097 0.00000 0.00001 0.00016 0.00017 0.00114 D121 3.12816 0.00002 -0.00001 0.00074 0.00072 3.12889 D122 0.00090 0.00000 0.00000 0.00008 0.00009 0.00099 D123 -0.01176 0.00002 0.00001 0.00060 0.00061 -0.01114 D124 -3.13902 -0.00000 0.00002 -0.00005 -0.00002 -3.13905 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.021893 0.000006 NO RMS Displacement 0.004308 0.000004 NO Predicted change in Energy=-1.709916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966532 7.970138 6.667226 2 9 0 -2.062014 10.790302 2.880552 3 9 0 2.316660 9.583455 -0.092453 4 8 0 1.093122 8.383607 4.372718 5 7 0 1.152289 11.108225 5.086185 6 7 0 2.157699 10.793765 5.944344 7 7 0 2.818117 12.409085 4.480817 8 7 0 -0.482703 7.347042 6.481728 9 7 0 3.734838 4.302658 12.069548 10 6 0 3.121576 11.606611 5.534695 11 6 0 1.572151 12.059285 4.221660 12 6 0 -0.084080 10.364970 5.118841 13 6 0 -0.060009 9.155368 4.148871 14 6 0 -1.345131 8.288233 4.354156 15 6 0 -1.333998 7.071772 3.428366 16 6 0 -1.464333 7.850173 5.783779 17 6 0 -2.188272 7.298509 8.038907 18 6 0 -0.866936 7.031835 7.767293 19 6 0 2.953683 4.771315 11.337635 20 6 0 0.110323 6.457872 8.693353 21 6 0 -0.185783 6.291253 10.054770 22 6 0 0.739298 5.739520 10.922966 23 6 0 1.998048 5.340481 10.446555 24 6 0 2.306225 5.508634 9.088799 25 6 0 1.372143 6.060137 8.227778 26 6 0 0.025958 9.659854 2.717573 27 6 0 1.141378 9.369274 1.930663 28 6 0 1.232300 9.877232 0.643158 29 6 0 0.244500 10.679355 0.090362 30 6 0 -0.872977 10.976235 0.863290 31 6 0 -0.961289 10.466343 2.148318 32 1 0 4.084375 11.622328 6.026066 33 1 0 0.938293 12.458848 3.440272 34 1 0 1.019383 8.022497 5.271946 35 1 0 -2.213711 8.911573 4.118016 36 1 0 -2.737465 7.122363 8.952533 37 1 0 -1.148777 6.609695 10.443575 38 1 0 0.502311 5.617109 11.974677 39 1 0 3.279622 5.202919 8.719583 40 1 0 1.608905 6.185192 7.176687 41 1 0 1.937522 8.759066 2.337974 42 1 0 0.354377 11.059808 -0.918546 43 1 0 -1.676417 11.598391 0.485274 44 1 0 -0.915287 11.032846 4.877564 45 1 0 -0.206079 10.015738 6.147025 46 1 0 -0.440227 6.471094 3.610880 47 1 0 -2.214815 6.446478 3.593095 48 1 0 -1.327620 7.384527 2.380885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807325 0.000000 3 F 8.729729 5.428446 0.000000 4 O 4.681508 4.239530 4.782722 0.000000 5 N 5.414052 3.911219 5.522588 2.817105 0.000000 6 N 5.895182 5.214673 6.158980 3.067930 1.358739 7 N 7.612279 5.384885 5.399114 4.380841 2.198566 8 N 2.567502 5.226731 7.487177 2.829419 4.332116 9 N 9.356487 12.654274 13.334628 9.103516 10.087252 10 C 7.181339 5.880513 6.033725 3.981529 2.080299 11 C 6.580392 4.076278 5.029472 3.709838 1.352111 12 C 4.054781 3.017128 5.790673 2.422458 1.442949 13 C 4.024272 2.879178 4.880639 1.405501 2.482312 14 C 2.842608 2.990950 5.904121 2.440188 3.837359 15 C 3.736635 3.828520 5.659684 2.916097 5.022244 16 C 1.746847 4.174961 7.199324 2.969212 4.236537 17 C 1.714142 6.230343 9.572586 5.038445 5.864456 18 C 2.549287 6.279690 8.855600 4.146354 5.280394 19 C 8.191101 11.528559 12.418108 8.063524 9.081964 20 C 3.982358 7.568199 9.582670 4.831380 5.976883 21 C 4.693259 8.673585 10.957506 6.188640 7.048439 22 C 6.067962 9.901422 11.772992 7.072633 7.941131 23 C 6.770930 10.170007 11.365519 6.853540 7.919327 24 C 6.302776 9.247694 10.044882 5.654955 6.979105 25 C 4.990745 7.922166 9.084720 4.509752 5.949886 26 C 5.235446 2.379937 3.626210 2.346732 2.996118 27 C 6.423982 3.630886 2.349501 2.633913 3.602970 28 C 7.586606 4.085601 1.342857 4.019938 4.611099 29 C 7.804212 3.621806 2.351226 4.932463 5.095710 30 C 6.863328 2.348984 3.609303 4.785745 4.685293 31 C 5.538282 1.361144 4.067615 3.675098 3.675635 32 H 7.966484 6.954467 6.687158 4.708553 3.121667 33 H 6.768264 3.478386 4.758983 4.183421 2.139861 34 H 4.223395 4.782730 5.735529 0.971828 3.094169 35 H 2.819842 2.254762 6.221233 3.358387 4.134318 36 H 2.448228 7.125935 10.649550 6.102363 6.779817 37 H 4.406342 8.689694 11.483048 6.710304 7.364326 38 H 6.763037 10.772223 12.831188 8.111249 8.833241 39 H 7.133310 9.687425 9.887789 5.813157 7.252570 40 H 4.937633 7.289682 8.055402 3.600181 5.367956 41 H 6.588974 4.518473 2.594289 2.234763 3.699704 42 H 8.838464 4.510513 2.590869 5.975389 6.057706 43 H 7.283210 2.557157 4.509812 5.754772 5.423120 44 H 4.097642 2.315570 6.103055 3.362595 2.079441 45 H 3.474937 3.835921 6.744047 2.738602 2.040606 46 H 4.239175 4.671095 5.567934 2.566955 5.120118 47 H 3.512393 4.404529 6.630095 3.911870 5.941262 48 H 4.626196 3.519703 4.922750 3.290220 5.228243 6 7 8 9 10 6 N 0.000000 7 N 2.277570 0.000000 8 N 4.374974 6.365794 0.000000 9 N 9.063109 11.141964 7.634112 0.000000 10 C 1.325742 1.358937 5.659649 9.819783 0.000000 11 C 2.216315 1.319831 5.615654 11.244191 2.080791 12 C 2.427117 3.606692 3.335303 9.982389 3.462779 13 C 3.290334 4.356658 2.981767 10.034280 4.248716 14 C 4.590883 5.859189 2.481165 10.060723 5.688302 15 C 5.689932 6.843582 3.181744 10.393802 6.697277 16 C 4.670077 6.389112 1.305324 8.895343 5.933248 17 C 5.957472 7.990114 2.310006 7.765592 7.281848 18 C 5.159813 7.300367 1.378284 6.865430 6.466939 19 C 8.123489 10.264982 6.482512 1.168563 8.967919 20 C 5.527093 7.777823 2.456336 5.401921 6.749391 21 C 6.531471 8.804558 3.737578 4.835815 7.721576 22 C 7.234910 9.502940 4.878730 3.514609 8.314534 23 C 7.073450 9.285887 5.089231 2.593766 8.040713 24 C 6.151606 8.313348 4.237297 3.518548 7.105053 25 C 5.313982 7.512636 2.853992 4.840481 6.409103 26 C 4.030153 4.296912 4.447100 11.398017 4.616156 27 C 4.378552 4.307573 5.238249 11.627279 4.681443 28 C 5.458843 4.863406 6.590295 12.957660 5.521526 29 C 6.159751 5.375088 7.244494 14.012338 6.227209 30 C 5.919072 5.363184 6.700015 13.832889 6.178662 31 C 4.923933 4.847547 5.360739 12.588703 5.425638 32 H 2.098875 2.147135 6.272471 9.498601 1.081052 33 H 3.244970 2.149175 6.115573 12.198709 3.143190 34 H 3.070473 4.806608 2.043544 8.210864 4.163427 35 H 5.097779 6.138690 3.321337 10.947794 6.142923 36 H 6.818432 8.877509 3.352508 7.717333 8.131326 37 H 6.977270 9.215403 4.084553 5.640559 8.203792 38 H 8.118065 10.375540 5.842552 3.490846 9.176495 39 H 6.341783 8.373109 4.874459 3.498565 7.153724 40 H 4.801956 6.889612 2.491524 5.657174 5.863114 41 H 4.146612 4.323178 5.002199 10.853270 4.441793 42 H 7.100846 6.086352 8.321622 15.025884 7.042776 43 H 6.719325 6.068149 7.446904 14.720897 6.965447 44 H 3.261660 3.998719 4.042971 10.892370 4.130048 45 H 2.496768 4.201205 2.703790 9.123945 3.738866 46 H 5.556955 6.828860 3.001809 9.678964 6.539192 47 H 6.598952 7.853098 3.486463 10.575660 7.672931 48 H 6.038923 6.844197 4.187147 11.357666 6.896946 11 12 13 14 15 11 C 0.000000 12 C 2.533523 0.000000 13 C 3.331963 1.550663 0.000000 14 C 4.769583 2.547121 1.563843 0.000000 15 C 5.826689 3.907064 2.546281 1.528721 0.000000 16 C 5.420062 2.944731 2.519640 1.499975 2.484123 17 C 7.167786 4.728382 4.807267 3.907407 4.694495 18 C 6.617848 4.328620 4.272412 3.668338 4.364175 19 C 10.279117 8.898898 8.943187 8.922863 9.286164 20 C 7.314971 5.299089 5.287515 4.929218 5.493907 21 C 8.389619 6.400696 6.564954 6.150530 6.770291 22 C 9.248815 7.467302 7.628583 7.347791 7.889390 23 C 9.169135 7.613494 7.645246 7.548735 7.959578 24 C 8.193836 6.712535 6.580321 6.593588 6.909061 25 C 7.216563 5.506148 5.316860 5.230003 5.601871 26 C 3.226494 2.505072 1.520036 2.537643 3.008799 27 C 3.559549 3.557757 2.531705 3.636578 3.694471 28 C 4.205060 4.690680 3.805413 4.789528 4.713160 29 C 4.553514 5.049000 4.345890 5.140461 5.162226 30 C 4.293052 4.371009 3.843373 4.431076 4.694357 31 C 3.640677 3.098996 2.556007 3.123655 3.646991 32 H 3.123793 4.447474 5.175487 6.587185 7.537530 33 H 1.082587 2.871788 3.523024 4.841822 5.846711 34 H 4.207649 2.593886 1.926079 2.550270 3.137047 35 H 4.924590 2.765744 2.167677 1.094873 2.152761 36 H 8.082522 5.679097 5.863195 4.943978 5.699886 37 H 8.707107 6.602156 6.876712 6.319578 7.032850 38 H 10.136837 8.359936 8.606900 8.283736 8.861575 39 H 8.375950 7.136288 6.904086 7.068553 7.264646 40 H 6.575600 4.956962 4.557948 4.595192 4.847331 41 H 3.817488 3.794604 2.725166 3.881041 3.839109 42 H 5.376211 6.093036 5.429302 6.194461 6.136016 43 H 4.972544 5.052406 4.690744 5.102466 5.410113 44 H 2.769682 1.093242 2.188017 2.826946 4.238584 45 H 3.323435 1.092708 2.180412 2.737899 4.162961 46 H 5.970812 4.190829 2.763933 2.161782 1.092224 47 H 6.799987 4.714076 3.505733 2.174311 1.092689 48 H 5.800904 4.233891 2.805083 2.170436 1.093194 16 17 18 19 20 16 C 0.000000 17 C 2.431877 0.000000 18 C 2.227305 1.375070 0.000000 19 C 7.735861 6.611204 5.696879 0.000000 20 C 3.589382 2.533477 1.463576 4.233368 0.000000 21 C 4.722953 3.014670 2.498997 3.716477 1.403174 22 C 5.976796 4.395328 3.769395 2.452116 2.425451 23 C 6.326778 5.211135 4.271682 1.425206 2.808165 24 C 5.533812 4.950397 3.759717 2.453590 2.424751 25 C 4.150055 3.774360 2.483892 3.719347 1.402548 26 C 3.859732 6.228592 5.762240 10.333192 6.780099 27 C 4.893250 7.258463 6.600242 10.626232 7.434602 28 C 6.148722 8.546767 7.953388 11.975199 8.817964 29 C 6.583265 8.973732 8.571754 12.990218 9.583860 30 C 5.859452 8.169771 7.951326 12.761516 9.093535 31 C 4.507103 6.799978 6.586169 11.497996 7.749430 32 H 6.713867 7.879914 6.972802 8.742288 7.041244 33 H 5.701273 7.586300 7.171780 11.203941 8.018235 34 H 2.541753 4.297590 3.281214 7.148726 3.870460 35 H 2.112559 4.239812 4.320236 9.796254 5.688188 36 H 3.491644 1.080441 2.216273 6.603432 2.935749 37 H 4.832397 2.708771 2.723990 4.583576 2.161403 38 H 6.868878 5.055357 4.645253 2.670283 3.409931 39 H 6.175112 5.895140 4.630954 2.673334 3.408820 40 H 3.762599 4.049871 2.682427 4.595755 2.149507 41 H 4.926690 7.187214 6.350261 9.895890 7.001785 42 H 7.650531 10.042331 9.651941 14.018399 10.659549 43 H 6.493710 8.706800 8.633452 13.631601 9.848347 44 H 3.354412 5.055675 4.935682 9.793274 6.045039 45 H 2.530774 3.858969 3.459143 8.026861 4.386604 46 H 2.769863 4.831946 4.215718 8.608753 5.112221 47 H 2.707893 4.526799 4.425308 9.460309 5.605268 48 H 3.437325 5.723752 5.417565 10.265564 6.540154 21 22 23 24 25 21 C 0.000000 22 C 1.383455 0.000000 23 C 2.413831 1.403799 0.000000 24 C 2.784905 2.423372 1.402408 0.000000 25 C 2.412145 2.786991 2.415084 1.384927 0.000000 26 C 8.076309 9.121751 9.071014 7.938814 6.718076 27 C 8.788441 9.705580 9.459676 8.215858 7.117395 28 C 10.170971 11.092257 10.829362 9.569055 8.492128 29 C 10.896330 11.916044 11.782582 10.581065 9.424771 30 C 10.339469 11.455117 11.482312 10.375982 9.134784 31 C 8.974674 10.110851 10.192786 9.133773 7.862531 32 H 7.930010 8.353239 7.959591 7.065367 6.568235 33 H 9.113417 10.058811 10.044015 9.059943 8.003246 34 H 5.227335 6.101185 5.909956 4.748035 3.565423 35 H 6.798796 8.067808 8.398930 7.531169 6.154607 36 H 2.901165 4.228799 5.275632 5.297311 4.306097 37 H 1.086248 2.133506 3.393144 3.871020 3.401001 38 H 2.148019 1.085009 2.156133 3.405020 3.871967 39 H 3.869912 3.405301 2.154944 1.085027 2.148295 40 H 3.393452 3.871620 3.399560 2.144798 1.084661 41 H 8.375409 9.179079 8.799970 7.501660 6.503359 42 H 11.976834 12.987495 12.828791 11.609143 10.473195 43 H 11.043685 12.210957 12.324377 11.267974 9.995617 44 H 7.058211 8.203891 8.479634 7.656994 6.417484 45 H 5.398395 6.479921 6.723255 5.939671 4.739947 46 H 6.451419 7.442653 7.345061 6.202977 4.976879 47 H 6.774534 7.934329 8.120429 7.177891 5.873314 48 H 7.835021 8.941216 8.960649 7.856202 6.574868 26 27 28 29 30 26 C 0.000000 27 C 1.395645 0.000000 28 C 2.409504 1.387068 0.000000 29 C 2.826549 2.430516 1.387348 0.000000 30 C 2.445263 2.789129 2.385049 1.390795 0.000000 31 C 1.396114 2.381626 2.724774 2.394678 1.385311 32 H 5.591796 5.523568 6.336828 7.132070 7.186587 33 H 3.031339 3.444652 3.817725 3.856144 3.481333 34 H 3.192593 3.604562 4.991098 5.874364 5.633990 35 H 2.745411 4.031207 4.988199 5.038834 4.080887 36 H 7.276682 8.330708 9.612182 10.004118 9.152295 37 H 8.388956 9.237411 10.601627 11.211261 10.532075 38 H 10.112600 10.741014 12.127855 12.920130 12.412679 39 H 8.153203 8.247426 9.553501 10.661462 10.597010 40 H 5.870494 6.154489 7.513986 8.501477 8.304988 41 H 2.146996 1.082636 2.149426 3.406698 3.871620 42 H 3.910127 3.405183 2.146661 1.083842 2.165253 43 H 3.411622 3.872736 3.383482 2.165758 1.084200 44 H 2.727016 3.959997 4.886489 4.938357 4.014897 45 H 3.455668 4.473396 5.690402 6.109549 5.411578 46 H 3.344176 3.704598 4.817312 5.529227 5.294603 47 H 4.014149 4.750837 5.688129 6.019520 5.456287 48 H 2.668828 3.199668 3.973219 4.309751 3.925579 31 32 33 34 35 31 C 0.000000 32 H 6.467763 0.000000 33 H 3.040992 4.157394 0.000000 34 H 4.433114 4.787656 4.800293 0.000000 35 H 2.804564 7.117214 4.793498 3.546111 0.000000 36 H 7.786806 8.680518 8.507308 5.335810 5.181519 37 H 9.149873 8.486858 9.360273 5.782964 6.815088 38 H 11.055068 9.180403 10.946942 7.140018 8.941890 39 H 9.427114 7.007958 9.273697 4.994487 8.068782 40 H 7.086512 6.083940 7.332754 2.711322 5.603661 41 H 3.369550 5.138996 3.987720 3.161283 4.519352 42 H 3.389518 7.902971 4.614928 6.927459 6.047888 43 H 2.135101 7.992976 4.038453 6.554890 4.550219 44 H 2.787800 5.163638 2.745004 3.600095 2.600503 45 H 4.094271 4.582985 3.821634 2.498104 3.060498 46 H 4.286328 7.269137 6.146756 2.701195 3.059145 47 H 4.451744 8.508147 6.790732 3.970191 2.520365 48 H 3.112214 7.780488 5.657331 3.778050 2.476823 36 37 38 39 40 36 H 0.000000 37 H 2.238295 0.000000 38 H 4.679241 2.460812 0.000000 39 H 6.320116 4.955995 4.298912 0.000000 40 H 4.787782 4.296228 4.956610 2.477233 0.000000 41 H 8.263576 8.935648 10.237079 7.427810 5.490534 42 H 11.068024 12.294746 13.995716 11.651341 9.532498 43 H 9.636137 11.150482 13.135029 11.544186 9.212550 44 H 5.934440 7.113315 9.039292 8.145331 5.929356 45 H 4.759244 5.563285 7.335617 6.475445 4.362047 46 H 5.851044 6.870734 8.459951 6.445494 4.122580 47 H 5.427113 6.934851 8.849946 7.616834 5.247022 48 H 6.726288 8.101810 9.925385 8.134198 5.749896 41 42 43 44 45 41 H 0.000000 42 H 4.290068 0.000000 43 H 4.955282 2.526837 0.000000 44 H 4.445010 5.933605 4.493482 0.000000 45 H 4.547870 7.164251 6.059878 1.774547 0.000000 46 H 3.536777 6.496414 6.130804 4.758125 4.364786 47 H 4.915821 6.945392 6.040748 4.936943 4.826717 48 H 3.542930 5.217572 4.633752 4.440007 4.729158 46 47 48 46 H 0.000000 47 H 1.774849 0.000000 48 H 1.770512 1.771018 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372061 0.0727324 0.0649590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8811680401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3126.8765448322 Hartrees. 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-54107.chk" B after Tr= 0.002623 -0.001434 0.001426 Rot= 1.000000 0.000042 0.000016 -0.000078 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401202 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012584 0.000006923 0.000029013 2 9 0.000015507 0.000027760 -0.000027849 3 9 -0.000009292 0.000003440 -0.000006893 4 8 -0.000113954 -0.000097545 0.000082921 5 7 0.000003545 0.000064811 -0.000025151 6 7 -0.000029081 0.000033885 0.000020688 7 7 0.000014025 -0.000006930 0.000017595 8 7 0.000060898 0.000110572 -0.000026002 9 7 -0.000000065 0.000000966 -0.000002314 10 6 -0.000010367 -0.000006870 -0.000060729 11 6 0.000040425 -0.000044603 0.000038040 12 6 -0.000029204 -0.000025300 0.000017794 13 6 -0.000012704 -0.000050263 -0.000023437 14 6 0.000021112 -0.000049426 -0.000001888 15 6 0.000010134 0.000014976 0.000002856 16 6 0.000069906 0.000015969 -0.000008310 17 6 0.000032488 0.000017074 -0.000029098 18 6 -0.000043547 -0.000023339 -0.000026978 19 6 0.000002739 -0.000001547 0.000005441 20 6 0.000005299 0.000013888 -0.000007517 21 6 0.000001852 -0.000019822 -0.000018330 22 6 0.000018709 -0.000004321 0.000002174 23 6 -0.000008343 -0.000000965 0.000011237 24 6 -0.000004878 -0.000005035 0.000008724 25 6 0.000024433 0.000005967 0.000011098 26 6 -0.000020874 0.000009379 -0.000045237 27 6 -0.000008136 0.000017095 0.000001467 28 6 -0.000003436 0.000012535 -0.000002917 29 6 0.000006215 -0.000000077 0.000003308 30 6 0.000002856 0.000004855 0.000002063 31 6 -0.000005214 -0.000006898 -0.000014993 32 1 0.000002365 0.000012219 0.000006746 33 1 0.000005574 0.000019421 0.000018696 34 1 -0.000009786 0.000034334 0.000004288 35 1 0.000031840 0.000008835 0.000017335 36 1 -0.000020958 -0.000006572 -0.000001669 37 1 -0.000008370 -0.000016004 -0.000008138 38 1 0.000005454 -0.000005985 0.000000980 39 1 0.000002809 -0.000001107 0.000006281 40 1 -0.000004465 -0.000015815 0.000016451 41 1 -0.000004925 0.000011561 -0.000006284 42 1 0.000000041 0.000004302 -0.000004284 43 1 -0.000003559 0.000005490 -0.000008608 44 1 -0.000008610 -0.000029465 0.000013378 45 1 -0.000018050 -0.000027760 0.000016041 46 1 0.000011418 -0.000009185 0.000000540 47 1 -0.000001482 -0.000006080 0.000000307 48 1 0.000002238 0.000004657 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113954 RMS 0.000026198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182721 RMS 0.000031274 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.24D-06 DEPred=-1.71D-06 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.8755D-01 3.6139D-02 Trust test= 7.27D-01 RLast= 1.20D-02 DXMaxT set to 1.12D-01 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00224 0.00385 0.00488 0.00587 0.00939 Eigenvalues --- 0.01139 0.01196 0.01348 0.01474 0.01658 Eigenvalues --- 0.01729 0.01755 0.01755 0.01796 0.01828 Eigenvalues --- 0.01976 0.02046 0.02048 0.02123 0.02132 Eigenvalues --- 0.02156 0.02166 0.02174 0.02176 0.02204 Eigenvalues --- 0.02209 0.02217 0.02218 0.02229 0.02235 Eigenvalues --- 0.02243 0.02253 0.02259 0.02268 0.02430 Eigenvalues --- 0.02463 0.02512 0.02532 0.04343 0.04487 Eigenvalues --- 0.05027 0.05395 0.05419 0.05575 0.05667 Eigenvalues --- 0.05880 0.06931 0.08223 0.09539 0.12740 Eigenvalues --- 0.15908 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16015 0.16086 0.16371 Eigenvalues --- 0.17413 0.19341 0.19458 0.22006 0.22172 Eigenvalues --- 0.22437 0.22967 0.23165 0.23509 0.23725 Eigenvalues --- 0.23960 0.24027 0.24404 0.24648 0.24944 Eigenvalues --- 0.24982 0.24999 0.25000 0.25000 0.25343 Eigenvalues --- 0.26071 0.27194 0.27624 0.29544 0.29756 Eigenvalues --- 0.30252 0.31317 0.33600 0.34227 0.34441 Eigenvalues --- 0.34449 0.34503 0.34540 0.34670 0.35251 Eigenvalues --- 0.35393 0.35396 0.35443 0.35489 0.35533 Eigenvalues --- 0.35679 0.35689 0.35862 0.35941 0.36580 Eigenvalues --- 0.37304 0.40324 0.41484 0.41686 0.42263 Eigenvalues --- 0.42909 0.43303 0.44785 0.45110 0.45162 Eigenvalues --- 0.46534 0.46667 0.46735 0.46919 0.47255 Eigenvalues --- 0.47665 0.48017 0.48377 0.48929 0.50718 Eigenvalues --- 0.52727 0.53132 0.53665 0.56572 0.57528 Eigenvalues --- 0.60974 0.63194 1.22351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.77651431D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.48765 -0.70037 0.10439 0.10833 0.00000 Iteration 1 RMS(Cart)= 0.00440034 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30106 0.00000 0.00003 -0.00002 0.00001 3.30107 R2 3.23926 -0.00004 0.00015 -0.00017 -0.00001 3.23925 R3 2.57219 -0.00002 0.00000 -0.00004 -0.00004 2.57215 R4 2.53763 -0.00000 -0.00001 -0.00000 -0.00001 2.53763 R5 2.65601 -0.00005 -0.00001 -0.00012 -0.00012 2.65589 R6 1.83649 -0.00001 0.00005 -0.00001 0.00003 1.83652 R7 2.56765 -0.00001 0.00001 -0.00003 -0.00002 2.56762 R8 2.55512 -0.00001 -0.00002 -0.00003 -0.00005 2.55507 R9 2.72678 0.00007 -0.00013 0.00016 0.00003 2.72681 R10 2.50529 0.00000 0.00003 0.00000 0.00003 2.50532 R11 2.56802 -0.00005 0.00004 -0.00010 -0.00006 2.56795 R12 2.49412 -0.00000 0.00005 -0.00003 0.00002 2.49414 R13 2.46670 0.00002 -0.00002 0.00007 0.00005 2.46675 R14 2.60458 0.00004 -0.00006 0.00012 0.00006 2.60464 R15 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 R16 2.04289 0.00001 -0.00002 0.00002 0.00000 2.04289 R17 2.04579 -0.00001 0.00001 -0.00002 -0.00001 2.04578 R18 2.93033 0.00002 0.00020 0.00001 0.00021 2.93054 R19 2.06593 -0.00001 -0.00001 -0.00005 -0.00006 2.06587 R20 2.06492 0.00003 -0.00006 0.00007 0.00001 2.06493 R21 2.95523 -0.00018 0.00036 -0.00056 -0.00020 2.95503 R22 2.87245 0.00013 -0.00009 0.00039 0.00030 2.87275 R23 2.88886 -0.00001 0.00003 -0.00004 -0.00001 2.88885 R24 2.83454 -0.00006 0.00012 -0.00007 0.00005 2.83459 R25 2.06901 -0.00002 0.00002 -0.00006 -0.00004 2.06898 R26 2.06400 0.00001 -0.00001 0.00003 0.00002 2.06403 R27 2.06488 0.00001 -0.00001 0.00002 0.00001 2.06489 R28 2.06584 -0.00000 0.00001 -0.00000 0.00001 2.06584 R29 2.59851 -0.00000 -0.00001 -0.00003 -0.00004 2.59846 R30 2.04174 0.00001 -0.00001 0.00003 0.00002 2.04176 R31 2.76576 0.00006 -0.00008 0.00018 0.00010 2.76586 R32 2.69325 0.00000 0.00000 0.00001 0.00001 2.69326 R33 2.65162 0.00000 -0.00004 0.00002 -0.00002 2.65160 R34 2.65043 0.00002 0.00003 0.00004 0.00007 2.65050 R35 2.61435 0.00001 -0.00000 0.00003 0.00002 2.61438 R36 2.05271 0.00000 0.00001 -0.00000 0.00001 2.05272 R37 2.65280 -0.00003 0.00002 -0.00007 -0.00005 2.65275 R38 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R39 2.65017 -0.00000 0.00002 -0.00002 -0.00000 2.65017 R40 2.61713 0.00002 -0.00005 0.00006 0.00001 2.61714 R41 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R42 2.04971 -0.00002 -0.00001 -0.00005 -0.00006 2.04966 R43 2.63739 0.00001 0.00003 0.00000 0.00004 2.63742 R44 2.63827 0.00005 0.00000 0.00009 0.00009 2.63836 R45 2.62118 0.00002 -0.00000 0.00004 0.00003 2.62121 R46 2.04589 -0.00001 0.00001 -0.00004 -0.00003 2.04586 R47 2.62171 -0.00002 0.00002 -0.00005 -0.00003 2.62168 R48 2.62822 -0.00002 0.00002 -0.00005 -0.00003 2.62819 R49 2.04816 0.00001 -0.00001 0.00002 0.00001 2.04818 R50 2.61786 0.00001 -0.00001 0.00002 0.00002 2.61788 R51 2.04884 0.00001 -0.00002 0.00003 0.00001 2.04885 A1 1.55815 -0.00002 0.00005 -0.00005 0.00000 1.55815 A2 1.86413 -0.00005 -0.00021 -0.00022 -0.00042 1.86371 A3 1.91436 -0.00003 0.00004 -0.00012 -0.00008 1.91428 A4 2.09499 -0.00004 -0.00015 -0.00007 -0.00022 2.09477 A5 2.26901 0.00007 0.00003 0.00019 0.00022 2.26922 A6 1.77310 0.00001 -0.00000 0.00004 0.00004 1.77314 A7 1.77887 -0.00001 0.00003 -0.00009 -0.00006 1.77881 A8 1.95760 -0.00005 0.00024 -0.00015 0.00009 1.95769 A9 2.02566 0.00001 -0.00003 0.00004 0.00001 2.02567 A10 2.11295 0.00000 -0.00001 0.00002 0.00001 2.11296 A11 2.14455 -0.00001 0.00005 -0.00007 -0.00002 2.14453 A12 1.93266 0.00003 -0.00004 0.00014 0.00010 1.93276 A13 2.14039 -0.00000 -0.00004 -0.00001 -0.00004 2.14035 A14 2.21011 -0.00003 0.00008 -0.00013 -0.00005 2.21006 A15 1.95449 0.00003 -0.00048 0.00017 -0.00030 1.95419 A16 1.90900 0.00002 0.00002 0.00017 0.00019 1.90919 A17 1.85624 -0.00000 -0.00007 0.00011 0.00004 1.85628 A18 1.92869 -0.00002 0.00004 -0.00013 -0.00009 1.92859 A19 1.91879 -0.00002 0.00046 -0.00021 0.00025 1.91904 A20 1.89444 0.00000 0.00004 -0.00012 -0.00008 1.89436 A21 1.91925 0.00002 0.00010 -0.00003 0.00007 1.91931 A22 1.92713 -0.00011 0.00039 -0.00097 -0.00058 1.92654 A23 1.86065 0.00006 -0.00030 0.00070 0.00040 1.86104 A24 1.91523 -0.00002 0.00033 -0.00034 -0.00001 1.91522 A25 1.90815 -0.00002 -0.00038 0.00027 -0.00011 1.90803 A26 1.93276 0.00006 -0.00016 0.00041 0.00025 1.93302 A27 1.93451 0.00002 -0.00003 -0.00007 -0.00011 1.93440 A28 1.93088 -0.00011 0.00026 -0.00038 -0.00012 1.93076 A29 1.88381 0.00003 -0.00014 0.00006 -0.00008 1.88373 A30 1.92344 0.00005 0.00013 0.00007 0.00020 1.92364 A31 1.90519 -0.00001 -0.00017 0.00025 0.00008 1.90527 A32 1.88471 0.00002 -0.00006 0.00009 0.00003 1.88474 A33 1.92025 0.00000 -0.00003 0.00001 -0.00001 1.92024 A34 1.93713 0.00000 -0.00001 0.00003 0.00002 1.93715 A35 1.93121 -0.00001 0.00007 -0.00007 0.00000 1.93121 A36 1.89624 -0.00000 0.00004 -0.00002 0.00002 1.89626 A37 1.88881 0.00000 -0.00002 0.00001 -0.00001 1.88880 A38 1.88901 0.00000 -0.00005 0.00003 -0.00002 1.88899 A39 1.98532 0.00004 -0.00017 0.00011 -0.00007 1.98525 A40 2.12975 -0.00003 0.00038 -0.00035 0.00003 2.12978 A41 2.16811 -0.00001 -0.00020 0.00024 0.00004 2.16814 A42 1.93286 0.00003 -0.00003 0.00011 0.00008 1.93294 A43 2.10570 -0.00003 0.00002 -0.00014 -0.00013 2.10558 A44 2.24446 -0.00000 0.00001 0.00003 0.00004 2.24450 A45 1.99081 -0.00000 -0.00009 -0.00001 -0.00010 1.99070 A46 2.08715 0.00009 -0.00034 0.00049 0.00016 2.08731 A47 2.20520 -0.00009 0.00043 -0.00048 -0.00005 2.20515 A48 2.11714 -0.00007 0.00010 -0.00030 -0.00020 2.11695 A49 2.09659 0.00010 -0.00017 0.00046 0.00029 2.09688 A50 2.06946 -0.00004 0.00006 -0.00016 -0.00009 2.06936 A51 2.11196 0.00003 -0.00006 0.00014 0.00008 2.11204 A52 2.09388 -0.00002 0.00001 -0.00009 -0.00008 2.09380 A53 2.07727 -0.00001 0.00004 -0.00004 0.00000 2.07727 A54 2.09436 0.00000 0.00000 -0.00001 -0.00001 2.09436 A55 2.10277 0.00001 -0.00003 0.00006 0.00002 2.10280 A56 2.08603 -0.00001 0.00003 -0.00005 -0.00002 2.08601 A57 2.09737 0.00000 -0.00001 0.00002 0.00001 2.09738 A58 2.10117 0.00001 -0.00002 0.00004 0.00002 2.10119 A59 2.08464 -0.00001 0.00003 -0.00006 -0.00003 2.08461 A60 2.09607 0.00001 -0.00004 0.00007 0.00003 2.09610 A61 2.08611 -0.00001 0.00007 -0.00009 -0.00002 2.08608 A62 2.10101 0.00000 -0.00003 0.00003 -0.00001 2.10100 A63 2.10987 0.00000 -0.00001 0.00003 0.00002 2.10989 A64 2.07757 0.00000 0.00003 0.00002 0.00004 2.07761 A65 2.09573 -0.00001 -0.00002 -0.00004 -0.00006 2.09567 A66 2.10251 0.00000 0.00005 0.00002 0.00007 2.10258 A67 2.13610 0.00005 -0.00010 0.00016 0.00006 2.13615 A68 2.04376 -0.00005 0.00005 -0.00019 -0.00014 2.04363 A69 2.09382 0.00002 -0.00004 0.00010 0.00006 2.09388 A70 2.08627 -0.00001 0.00002 -0.00003 -0.00001 2.08626 A71 2.10298 -0.00002 0.00002 -0.00006 -0.00005 2.10294 A72 2.07292 0.00001 -0.00003 0.00004 0.00001 2.07293 A73 2.07506 -0.00002 0.00004 -0.00008 -0.00004 2.07502 A74 2.13520 0.00001 -0.00001 0.00004 0.00003 2.13523 A75 2.06469 -0.00001 0.00003 -0.00006 -0.00004 2.06466 A76 2.09633 0.00001 -0.00000 0.00003 0.00003 2.09636 A77 2.12216 0.00000 -0.00003 0.00003 0.00000 2.12216 A78 2.08078 0.00001 -0.00001 0.00002 0.00001 2.08080 A79 2.12250 -0.00001 0.00005 -0.00007 -0.00002 2.12249 A80 2.07990 0.00000 -0.00004 0.00005 0.00001 2.07990 A81 2.08287 0.00003 -0.00003 0.00007 0.00004 2.08291 A82 2.05213 -0.00005 0.00006 -0.00018 -0.00011 2.05202 A83 2.14810 0.00002 -0.00003 0.00010 0.00007 2.14818 A84 3.13960 0.00000 0.00000 0.00008 0.00008 3.13968 A85 3.14417 -0.00000 0.00000 -0.00003 -0.00002 3.14415 D1 -0.00010 -0.00003 0.00040 -0.00143 -0.00104 -0.00113 D2 3.13772 -0.00004 0.00064 -0.00260 -0.00196 3.13576 D3 0.00517 0.00001 -0.00011 0.00069 0.00057 0.00575 D4 -3.11866 0.00002 -0.00038 0.00102 0.00064 -3.11802 D5 1.12390 -0.00005 -0.00098 -0.00102 -0.00200 1.12190 D6 -0.99205 0.00003 -0.00170 0.00005 -0.00165 -0.99370 D7 -3.09259 -0.00002 -0.00155 -0.00032 -0.00187 -3.09446 D8 0.01290 -0.00002 0.00029 -0.00057 -0.00028 0.01262 D9 3.05931 -0.00001 -0.00045 -0.00060 -0.00105 3.05826 D10 -0.01589 0.00001 -0.00027 0.00041 0.00014 -0.01575 D11 3.13268 0.00001 -0.00054 0.00053 -0.00001 3.13266 D12 -3.04987 0.00002 0.00058 0.00046 0.00105 -3.04882 D13 0.09870 0.00002 0.00031 0.00058 0.00089 0.09959 D14 -1.59033 0.00000 -0.00047 -0.00041 -0.00087 -1.59121 D15 2.54872 -0.00000 -0.00020 -0.00048 -0.00069 2.54803 D16 0.50605 -0.00001 -0.00022 -0.00049 -0.00071 0.50534 D17 1.43418 -0.00000 -0.00139 -0.00046 -0.00185 1.43233 D18 -0.70995 -0.00001 -0.00112 -0.00054 -0.00166 -0.71161 D19 -2.75262 -0.00001 -0.00114 -0.00055 -0.00169 -2.75431 D20 -0.00642 0.00002 -0.00024 0.00058 0.00035 -0.00608 D21 3.12788 -0.00000 -0.00003 -0.00021 -0.00024 3.12764 D22 -0.00260 -0.00001 0.00008 -0.00035 -0.00027 -0.00287 D23 -3.13676 0.00001 -0.00013 0.00045 0.00033 -3.13643 D24 0.01092 -0.00000 0.00012 -0.00005 0.00007 0.01099 D25 -3.13799 -0.00000 0.00040 -0.00017 0.00023 -3.13777 D26 -0.00505 0.00004 -0.00056 0.00177 0.00120 -0.00385 D27 3.14041 0.00005 -0.00082 0.00297 0.00215 -3.14062 D28 0.00926 -0.00003 0.00048 -0.00123 -0.00075 0.00850 D29 -3.13950 -0.00003 0.00114 -0.00176 -0.00062 -3.14012 D30 0.89621 0.00005 -0.00207 0.00043 -0.00164 0.89457 D31 3.01927 -0.00008 -0.00131 -0.00102 -0.00233 3.01694 D32 -1.14098 -0.00002 -0.00154 -0.00055 -0.00210 -1.14307 D33 3.02914 0.00008 -0.00235 0.00068 -0.00167 3.02747 D34 -1.13098 -0.00005 -0.00159 -0.00077 -0.00236 -1.13334 D35 0.99195 0.00000 -0.00182 -0.00030 -0.00212 0.98983 D36 -1.16327 0.00006 -0.00199 0.00031 -0.00167 -1.16495 D37 0.95979 -0.00008 -0.00123 -0.00113 -0.00236 0.95743 D38 3.08272 -0.00002 -0.00146 -0.00066 -0.00212 3.08060 D39 -1.00363 -0.00003 0.00035 -0.00026 0.00009 -1.00354 D40 1.13547 -0.00002 0.00067 -0.00049 0.00018 1.13565 D41 -3.08916 -0.00004 0.00067 -0.00056 0.00011 -3.08905 D42 -3.12196 0.00002 -0.00024 0.00063 0.00039 -3.12157 D43 -0.98287 0.00003 0.00008 0.00040 0.00049 -0.98238 D44 1.07570 0.00001 0.00008 0.00033 0.00041 1.07610 D45 1.05311 0.00001 0.00012 0.00025 0.00037 1.05348 D46 -3.09099 0.00002 0.00045 0.00002 0.00047 -3.09052 D47 -1.03242 -0.00000 0.00044 -0.00005 0.00039 -1.03203 D48 -0.04508 -0.00003 -0.00012 0.00086 0.00074 -0.04434 D49 3.14103 -0.00002 -0.00012 0.00118 0.00106 -3.14110 D50 2.02888 0.00002 -0.00037 0.00136 0.00098 2.02986 D51 -1.06820 0.00003 -0.00038 0.00168 0.00130 -1.06690 D52 -2.14199 0.00003 -0.00032 0.00137 0.00106 -2.14093 D53 1.04412 0.00004 -0.00032 0.00170 0.00138 1.04549 D54 1.00952 -0.00004 0.00045 -0.00031 0.00014 1.00966 D55 3.10888 -0.00004 0.00047 -0.00030 0.00017 3.10904 D56 -1.07679 -0.00004 0.00044 -0.00029 0.00015 -1.07664 D57 -1.13389 0.00004 0.00005 0.00017 0.00022 -1.13366 D58 0.96547 0.00005 0.00007 0.00018 0.00025 0.96572 D59 3.06299 0.00005 0.00004 0.00020 0.00024 3.06323 D60 3.08218 -0.00000 0.00015 -0.00012 0.00003 3.08220 D61 -1.10166 -0.00000 0.00017 -0.00011 0.00005 -1.10160 D62 0.99587 -0.00000 0.00014 -0.00010 0.00004 0.99591 D63 2.33344 0.00002 0.00136 0.00185 0.00320 2.33665 D64 -0.81233 0.00002 0.00163 0.00055 0.00218 -0.81015 D65 -1.80421 0.00001 0.00158 0.00154 0.00312 -1.80108 D66 1.33321 0.00000 0.00185 0.00025 0.00210 1.33531 D67 0.27543 0.00004 0.00141 0.00194 0.00335 0.27878 D68 -2.87034 0.00003 0.00168 0.00064 0.00232 -2.86801 D69 -0.00919 0.00001 -0.00017 0.00013 -0.00004 -0.00923 D70 3.14014 0.00001 -0.00088 0.00069 -0.00018 3.13996 D71 3.11285 0.00000 0.00012 -0.00023 -0.00011 3.11274 D72 -0.02100 0.00000 -0.00058 0.00033 -0.00025 -0.02126 D73 2.98936 0.00003 0.00061 0.00166 0.00227 2.99162 D74 -0.15312 0.00001 0.00113 0.00089 0.00202 -0.15110 D75 -0.16036 0.00002 0.00135 0.00107 0.00242 -0.15795 D76 2.98035 0.00001 0.00187 0.00030 0.00217 2.98252 D77 3.13376 -0.00000 0.00050 -0.00034 0.00016 3.13391 D78 -0.02210 0.00000 0.00049 -0.00013 0.00036 -0.02174 D79 -0.00697 0.00001 -0.00002 0.00042 0.00040 -0.00657 D80 3.12036 0.00001 -0.00002 0.00063 0.00060 3.12097 D81 -3.13553 0.00000 -0.00055 0.00041 -0.00013 -3.13566 D82 0.00048 -0.00000 -0.00032 0.00013 -0.00019 0.00029 D83 0.00521 -0.00001 -0.00004 -0.00034 -0.00037 0.00483 D84 3.14122 -0.00001 0.00019 -0.00062 -0.00043 3.14079 D85 0.00346 -0.00000 0.00005 -0.00019 -0.00014 0.00332 D86 3.13866 -0.00000 0.00002 -0.00002 -0.00000 3.13866 D87 -3.12400 -0.00001 0.00006 -0.00040 -0.00035 -3.12435 D88 0.01120 -0.00001 0.00003 -0.00023 -0.00021 0.01099 D89 -3.14127 0.00000 -0.00003 0.00006 0.00003 -3.14124 D90 0.00190 -0.00000 -0.00003 -0.00011 -0.00014 0.00176 D91 0.00666 -0.00000 -0.00000 -0.00010 -0.00011 0.00655 D92 -3.13336 -0.00001 0.00000 -0.00028 -0.00028 -3.13364 D93 3.13954 0.00000 -0.00002 0.00001 -0.00001 3.13953 D94 -0.00102 0.00000 -0.00008 0.00007 -0.00001 -0.00103 D95 -0.00363 0.00000 -0.00003 0.00019 0.00017 -0.00346 D96 3.13900 0.00000 -0.00009 0.00024 0.00016 3.13916 D97 0.00003 0.00000 0.00006 0.00004 0.00009 0.00012 D98 -3.13592 0.00001 -0.00017 0.00032 0.00015 -3.13577 D99 3.14058 0.00000 0.00012 -0.00002 0.00010 3.14068 D100 0.00463 0.00001 -0.00011 0.00027 0.00016 0.00478 D101 -3.09887 -0.00000 0.00018 -0.00005 0.00013 -3.09874 D102 0.02692 0.00000 0.00010 0.00012 0.00023 0.02715 D103 0.00050 -0.00001 0.00018 -0.00034 -0.00017 0.00033 D104 3.12629 -0.00000 0.00010 -0.00017 -0.00007 3.12622 D105 -0.03077 0.00001 -0.00046 0.00032 -0.00014 -0.03091 D106 3.09690 -0.00000 -0.00016 -0.00010 -0.00026 3.09664 D107 -3.12926 0.00002 -0.00047 0.00063 0.00016 -3.12910 D108 -0.00159 0.00000 -0.00017 0.00021 0.00004 -0.00155 D109 3.14057 0.00001 -0.00015 0.00035 0.00020 3.14077 D110 0.00119 0.00000 -0.00007 0.00024 0.00016 0.00135 D111 0.01493 0.00000 -0.00008 0.00018 0.00010 0.01503 D112 -3.12445 0.00000 0.00000 0.00006 0.00006 -3.12439 D113 -3.14118 -0.00000 0.00003 -0.00008 -0.00005 -3.14123 D114 -0.00159 -0.00000 0.00004 -0.00013 -0.00009 -0.00168 D115 -0.00180 0.00000 -0.00005 0.00003 -0.00002 -0.00182 D116 3.13779 -0.00000 -0.00004 -0.00002 -0.00006 3.13773 D117 0.00071 -0.00000 0.00007 -0.00018 -0.00011 0.00060 D118 3.14071 -0.00000 0.00010 -0.00016 -0.00006 3.14065 D119 -3.13885 -0.00000 0.00005 -0.00012 -0.00007 -3.13892 D120 0.00114 -0.00000 0.00009 -0.00010 -0.00001 0.00113 D121 3.12889 -0.00001 0.00034 -0.00035 -0.00001 3.12887 D122 0.00099 0.00000 0.00005 0.00006 0.00010 0.00109 D123 -0.01114 -0.00001 0.00030 -0.00037 -0.00007 -0.01121 D124 -3.13905 0.00000 0.00001 0.00004 0.00005 -3.13900 Item Value Threshold Converged? Maximum Force 0.000183 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.024594 0.000006 NO RMS Displacement 0.004400 0.000004 NO Predicted change in Energy=-8.857336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967825 7.966803 6.666214 2 9 0 -2.061488 10.793947 2.881540 3 9 0 2.313203 9.582005 -0.095117 4 8 0 1.091558 8.382689 4.371557 5 7 0 1.153601 11.105675 5.087106 6 7 0 2.156919 10.789616 5.947105 7 7 0 2.823769 12.401537 4.482758 8 7 0 -0.482404 7.349818 6.482050 9 7 0 3.736615 4.308849 12.071308 10 6 0 3.123618 11.599313 5.537814 11 6 0 1.577244 12.054706 4.222238 12 6 0 -0.084235 10.364771 5.118310 13 6 0 -0.060985 9.155289 4.147990 14 6 0 -1.346112 8.288475 4.353801 15 6 0 -1.335386 7.071967 3.428077 16 6 0 -1.464821 7.850778 5.783601 17 6 0 -2.189177 7.295030 8.037596 18 6 0 -0.866981 7.031858 7.766867 19 6 0 2.955121 4.776400 11.339052 20 6 0 0.110777 6.459038 8.693190 21 6 0 -0.187522 6.287477 10.053504 22 6 0 0.737874 5.737070 10.922226 23 6 0 1.999158 5.344215 10.447455 24 6 0 2.309452 5.517006 9.090764 25 6 0 1.375054 6.067154 8.229210 26 6 0 0.024647 9.660277 2.716681 27 6 0 1.139116 9.368602 1.928796 28 6 0 1.229861 9.877082 0.641467 29 6 0 0.242909 10.680981 0.089779 30 6 0 -0.873540 10.979143 0.863673 31 6 0 -0.961759 10.468606 2.148461 32 1 0 4.085668 11.613198 6.030703 33 1 0 0.945600 12.455024 3.439452 34 1 0 1.018129 8.023078 5.271430 35 1 0 -2.214590 8.912003 4.117866 36 1 0 -2.738883 7.116243 8.950414 37 1 0 -1.152704 6.600835 10.441028 38 1 0 0.499112 5.610835 11.973086 39 1 0 3.284760 5.215933 8.722784 40 1 0 1.613508 6.195624 7.178943 41 1 0 1.934673 8.757037 2.335180 42 1 0 0.352645 11.061829 -0.919002 43 1 0 -1.676286 11.602758 0.486572 44 1 0 -0.913993 11.034051 4.876072 45 1 0 -0.208143 10.015743 6.146340 46 1 0 -0.441684 6.471127 3.610472 47 1 0 -2.216309 6.446854 3.592969 48 1 0 -1.329123 7.384661 2.380574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810192 0.000000 3 F 8.730048 5.428371 0.000000 4 O 4.681560 4.239813 4.783509 0.000000 5 N 5.415926 3.911329 5.524643 2.816117 0.000000 6 N 5.894777 5.214659 6.163700 3.067678 1.358727 7 N 7.614257 5.386462 5.400683 4.377677 2.198626 8 N 2.567470 5.226777 7.487136 2.828137 4.327684 9 N 9.356558 12.654104 13.336199 9.103772 10.082058 10 C 7.181510 5.881303 6.037898 3.979458 2.080332 11 C 6.583435 4.077665 5.029458 3.707006 1.352083 12 C 4.057259 3.016100 5.791395 2.422556 1.442966 13 C 4.025378 2.879428 4.880863 1.405436 2.482169 14 C 2.842655 2.992775 5.903954 2.439554 3.837045 15 C 3.735120 3.831327 5.659098 2.915168 5.021776 16 C 1.746851 4.176148 7.199301 2.968480 4.235043 17 C 1.714135 6.232466 9.573020 5.038459 5.865200 18 C 2.549334 6.280651 8.855937 4.145932 5.278244 19 C 8.191176 11.528519 12.419587 8.063757 9.077006 20 C 3.982433 7.568715 9.583211 4.831032 5.973488 21 C 4.692968 8.675084 10.959108 6.189546 7.048315 22 C 6.067747 9.902579 11.774848 7.073589 7.939986 23 C 6.771017 10.170128 11.366764 6.853656 7.914716 24 C 6.303142 9.246929 10.045131 5.653877 6.971262 25 C 4.991214 7.921487 9.084532 4.508165 5.942099 26 C 5.236559 2.379989 3.626269 2.347157 2.997103 27 C 6.424574 3.630868 2.349520 2.634648 3.604519 28 C 7.587313 4.085529 1.342854 4.020686 4.612913 29 C 7.805452 3.621731 2.351181 4.933150 5.097352 30 C 6.865108 2.348895 3.609238 4.786276 4.686437 31 C 5.540164 1.361123 4.067564 3.675502 3.676444 32 H 7.965666 6.955280 6.692761 4.706766 3.121694 33 H 6.772815 3.480376 4.755812 4.180196 2.139807 34 H 4.223318 4.782607 5.736489 0.971845 3.091073 35 H 2.820433 2.256913 6.220855 3.357849 4.134771 36 H 2.448149 7.128506 10.650126 6.102630 6.781751 37 H 4.405650 8.692177 11.485219 6.711944 7.367300 38 H 6.762627 10.773928 12.833653 8.112793 8.833931 39 H 7.133833 9.685904 9.887461 5.811338 7.242172 40 H 4.938479 7.288199 8.054136 3.596818 5.356855 41 H 6.589144 4.518497 2.594263 2.235579 3.701253 42 H 8.839695 4.510423 2.590840 5.976102 6.059437 43 H 7.285343 2.557035 4.509748 5.755251 5.424045 44 H 4.102541 2.313558 6.102127 3.362513 2.079570 45 H 3.476243 3.833981 6.745451 2.739697 2.040656 46 H 4.237452 4.673530 5.567617 2.565961 5.119026 47 H 3.509966 4.407643 6.629301 3.910964 5.940821 48 H 4.625035 3.522862 4.921779 3.289342 5.228305 6 7 8 9 10 6 N 0.000000 7 N 2.277562 0.000000 8 N 4.368571 6.359860 0.000000 9 N 9.055476 11.131531 7.634620 0.000000 10 C 1.325758 1.358902 5.652715 9.808832 0.000000 11 C 2.216223 1.319843 5.611138 11.236952 2.080720 12 C 2.426967 3.606775 3.332907 9.980846 3.462715 13 C 3.290432 4.355686 2.980798 10.034377 4.248124 14 C 4.589722 5.858481 2.481232 10.061385 5.687004 15 C 5.688815 6.842165 3.183006 10.395454 6.695562 16 C 4.666959 6.386987 1.305348 8.895812 5.930067 17 C 5.955740 7.990176 2.309935 7.765509 7.280216 18 C 5.155217 7.296606 1.378315 6.865573 6.461827 19 C 8.115971 10.255181 6.483019 1.168562 8.957394 20 C 5.521013 7.771831 2.456520 5.402009 6.742109 21 C 6.529025 8.802432 3.737755 4.835841 7.718206 22 C 7.231442 9.499097 4.879058 3.514634 8.309607 23 C 7.066147 9.277036 5.089699 2.593770 8.030893 24 C 6.140543 8.300302 4.237812 3.518534 7.090894 25 C 5.302920 7.500605 2.854461 4.840489 6.395769 26 C 4.032075 4.297512 4.446720 11.398488 4.617604 27 C 4.382011 4.308070 5.238029 11.628356 4.683943 28 C 5.462779 4.865072 6.590245 12.958793 5.525088 29 C 6.163076 5.377677 7.244574 14.013104 6.230802 30 C 5.921223 5.365731 6.700085 13.833201 6.181381 31 C 4.925332 4.849266 5.360654 12.588893 5.427385 32 H 2.098892 2.147091 6.264775 9.484950 1.081052 33 H 3.244874 2.149155 6.112261 12.192575 3.143108 34 H 3.067102 4.801379 2.042175 8.211212 4.158545 35 H 5.097219 6.139629 3.321182 10.948201 6.142829 36 H 6.817801 8.879041 3.352472 7.717092 8.130970 37 H 6.978169 9.217455 4.084579 5.640607 8.204464 38 H 8.116683 10.374135 5.842851 3.490880 9.174019 39 H 6.327903 8.356030 4.875026 3.498513 7.135652 40 H 4.787221 6.873682 2.492122 5.657097 5.845818 41 H 4.150515 4.322610 5.001906 10.854749 4.443983 42 H 7.104430 6.089357 8.321772 15.026714 7.046818 43 H 6.721018 6.071082 7.447054 14.720962 6.968079 44 H 3.261497 3.999447 4.042154 10.891645 4.130342 45 H 2.496417 4.201429 2.700940 9.123322 3.738800 46 H 5.555353 6.825967 3.003284 9.680877 6.536384 47 H 6.597474 7.851901 3.488346 10.577836 7.671054 48 H 6.038738 6.843590 4.188108 11.359254 6.896256 11 12 13 14 15 11 C 0.000000 12 C 2.533640 0.000000 13 C 3.331054 1.550776 0.000000 14 C 4.769466 2.547118 1.563737 0.000000 15 C 5.825958 3.907022 2.546096 1.528716 0.000000 16 C 5.418950 2.944281 2.519469 1.500000 2.484309 17 C 7.169197 4.730362 4.808201 3.907434 4.693227 18 C 6.615711 4.328494 4.272571 3.668470 4.364185 19 C 10.272357 8.897484 8.943318 8.923509 9.287713 20 C 7.311048 5.298353 5.287543 4.929469 5.494405 21 C 8.389218 6.402432 6.566235 6.150849 6.769734 22 C 9.246995 7.468396 7.629723 7.348257 7.889400 23 C 9.163079 7.612247 7.645373 7.549313 7.960903 24 C 8.184143 6.709021 6.579293 6.594165 6.911496 25 C 7.207459 5.502430 5.315556 5.230469 5.604196 26 C 3.226538 2.505192 1.520194 2.537908 3.009173 27 C 3.559071 3.558362 2.531911 3.636438 3.693987 28 C 4.205311 4.691142 3.805651 4.789648 4.713211 29 C 4.554645 5.049072 4.346167 5.141104 5.163354 30 C 4.294547 4.370628 3.843622 4.432156 4.696327 31 C 3.641813 3.098521 2.556230 3.124775 3.648858 32 H 3.123726 4.447373 5.175003 6.585591 7.535533 33 H 1.082582 2.871982 3.521859 4.842324 5.846394 34 H 4.203265 2.592717 1.925748 2.549924 3.137131 35 H 4.926000 2.765833 2.167512 1.094854 2.152798 36 H 8.085358 5.681999 5.864479 4.943965 5.698067 37 H 8.710377 6.606071 6.878911 6.319801 7.031133 38 H 10.137134 8.362306 8.608658 8.284209 8.861008 39 H 8.362974 7.131122 6.902266 7.069194 7.268048 40 H 6.562946 4.950791 4.555241 4.595737 4.851077 41 H 3.816198 3.795604 2.725351 3.880455 3.837600 42 H 5.377527 6.093101 5.429585 6.195136 6.137225 43 H 4.974426 5.051755 4.690979 5.103816 5.412645 44 H 2.770469 1.093212 2.188029 2.828017 4.239383 45 H 3.323725 1.092713 2.180696 2.737083 4.162385 46 H 5.968809 4.190682 2.763799 2.161778 1.092236 47 H 6.799634 4.714072 3.505580 2.174322 1.092695 48 H 5.800690 4.233910 2.804827 2.170436 1.093196 16 17 18 19 20 16 C 0.000000 17 C 2.431880 0.000000 18 C 2.227417 1.375048 0.000000 19 C 7.736325 6.611121 5.697022 0.000000 20 C 3.589590 2.533471 1.463628 4.233456 0.000000 21 C 4.723079 3.014245 2.498895 3.716476 1.403164 22 C 5.977048 4.394993 3.769394 2.452104 2.425509 23 C 6.327207 5.211070 4.271820 1.425210 2.808248 24 C 5.534343 4.950575 3.759948 2.453607 2.424801 25 C 4.150567 3.774671 2.484177 3.719379 1.402586 26 C 3.859896 6.229570 5.762635 10.333693 6.780413 27 C 4.893241 7.259110 6.600597 10.627282 7.435057 28 C 6.148883 8.547487 7.953828 11.976302 8.818482 29 C 6.583768 8.974826 8.572376 12.991009 9.584411 30 C 5.860202 8.171215 7.952056 12.761906 9.094040 31 C 4.507808 6.801474 6.586858 11.498266 7.749867 32 H 6.710052 7.877047 6.966468 8.729177 7.032351 33 H 5.701249 7.589156 7.170963 11.198354 8.015643 34 H 2.541072 4.297504 3.280757 7.149049 3.870135 35 H 2.112587 4.240227 4.320440 9.796665 5.688405 36 H 3.491630 1.080453 2.216285 6.603191 2.935752 37 H 4.832329 2.707891 2.723703 4.583583 2.161349 38 H 6.869068 5.054849 4.645190 2.670255 3.409981 39 H 6.175737 5.895432 4.631232 2.673334 3.408864 40 H 3.763326 4.050480 2.682865 4.595719 2.149541 41 H 4.926406 7.187570 6.350491 9.897298 7.002263 42 H 7.651072 10.043419 9.652589 14.019250 10.660131 43 H 6.494658 8.708475 8.634280 13.631780 9.848859 44 H 3.355629 5.059802 4.937252 9.792770 6.045766 45 H 2.529405 3.860521 3.458865 8.026282 4.386149 46 H 2.769971 4.830318 4.215557 8.610537 5.112669 47 H 2.708248 4.524914 4.425420 9.462342 5.606044 48 H 3.437480 5.722728 5.417582 10.267039 6.540581 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413816 1.403774 0.000000 24 C 2.784847 2.423332 1.402408 0.000000 25 C 2.412102 2.786987 2.415111 1.384933 0.000000 26 C 8.077732 9.123115 9.071491 7.938259 6.717298 27 C 8.790005 9.707256 9.460598 8.215733 7.116912 28 C 10.172546 11.093952 10.830333 9.569034 8.491788 29 C 10.897888 11.917599 11.783333 10.580877 9.424408 30 C 10.340955 11.456460 11.482756 10.375519 9.134272 31 C 8.976134 10.112128 10.193121 9.133166 7.861868 32 H 7.925048 8.346473 7.947413 7.048580 6.552821 33 H 9.114180 10.058130 10.039208 9.051713 7.995692 34 H 5.228206 6.102121 5.910157 4.747128 3.563915 35 H 6.799187 8.068244 8.399314 7.531446 6.154823 36 H 2.900535 4.228238 5.275437 5.297446 4.306414 37 H 1.086252 2.133524 3.393135 3.870971 3.400958 38 H 2.148047 1.085011 2.156102 3.404983 3.871965 39 H 3.869853 3.405255 2.154929 1.085025 2.148294 40 H 3.393412 3.871586 3.399528 2.144743 1.084631 41 H 8.377050 9.180953 8.801166 7.501745 6.502940 42 H 11.978401 12.989078 12.829593 11.609029 10.472911 43 H 11.045126 12.212180 12.324668 11.267413 9.995100 44 H 7.061411 8.206257 8.479445 7.654542 6.415086 45 H 5.400585 6.481595 6.722718 5.936880 4.736687 46 H 6.450658 7.442577 7.346562 6.205860 4.979605 47 H 6.773470 7.934041 8.122189 7.181426 5.876801 48 H 7.834598 8.941300 8.961888 7.858372 6.576848 26 27 28 29 30 26 C 0.000000 27 C 1.395665 0.000000 28 C 2.409577 1.387084 0.000000 29 C 2.826675 2.430536 1.387331 0.000000 30 C 2.445360 2.789106 2.384996 1.390780 0.000000 31 C 1.396161 2.381583 2.724725 2.394681 1.385320 32 H 5.593615 5.526845 6.341419 7.136554 7.189851 33 H 3.030043 3.441733 3.815141 3.855037 3.481685 34 H 3.192831 3.605313 4.991866 5.874940 5.634275 35 H 2.745435 4.030863 4.988083 5.039253 4.081820 36 H 7.277955 8.331574 9.613104 10.005463 9.154064 37 H 8.391179 9.239647 10.603859 11.213549 10.534384 38 H 10.114550 10.743286 12.130146 12.922268 12.414586 39 H 8.151920 8.246619 9.552832 10.660599 10.595832 40 H 5.868567 6.152795 7.512584 8.500189 8.303619 41 H 2.146995 1.082622 2.149401 3.406677 3.871582 42 H 3.910258 3.405217 2.146670 1.083848 2.165247 43 H 3.411714 3.872719 3.383436 2.165739 1.084206 44 H 2.726035 3.959220 4.885343 4.936769 4.012979 45 H 3.455880 4.474548 5.691284 6.109658 5.410865 46 H 3.344699 3.704367 4.817633 5.530535 5.296566 47 H 4.014455 4.750260 5.688051 6.020625 5.458363 48 H 2.669099 3.198801 3.973041 4.311003 3.927957 31 32 33 34 35 31 C 0.000000 32 H 6.469807 0.000000 33 H 3.041469 4.157316 0.000000 34 H 4.433226 4.782808 4.796202 0.000000 35 H 2.805558 7.116786 4.795836 3.545613 0.000000 36 H 7.788650 8.678814 8.511680 5.335954 5.182003 37 H 9.152201 8.486183 9.364640 5.784465 6.815532 38 H 11.056913 9.176256 10.948296 7.141462 8.942391 39 H 9.425774 6.986684 9.262273 4.992947 8.069018 40 H 7.084922 6.064663 7.321884 2.707890 5.603859 41 H 3.369517 5.142113 3.984066 3.162328 4.518669 42 H 3.389528 7.908088 4.613968 6.928082 6.048346 43 H 2.135117 7.996099 4.039819 6.555063 4.551509 44 H 2.786014 5.163836 2.746112 3.599356 2.601829 45 H 4.093417 4.582799 3.822102 2.497984 3.059212 46 H 4.288099 7.266040 6.144984 2.701553 3.059170 47 H 4.453648 8.505796 6.791122 3.970302 2.520412 48 H 3.114410 7.779712 5.657222 3.778123 2.476895 36 37 38 39 40 36 H 0.000000 37 H 2.236859 0.000000 38 H 4.678398 2.460852 0.000000 39 H 6.320384 4.955946 4.298866 0.000000 40 H 4.788418 4.296198 4.956577 2.477160 0.000000 41 H 8.264119 8.937891 10.239564 7.427223 5.488719 42 H 11.069352 12.297025 13.997882 11.650572 9.531339 43 H 9.638182 11.152783 13.136799 11.542906 9.211279 44 H 5.939672 7.118927 9.042994 8.141082 5.924681 45 H 4.761782 5.567597 7.338555 6.471213 4.356373 46 H 5.848784 6.868688 8.459226 6.449623 4.127191 47 H 5.424332 6.931875 8.848661 7.621806 5.252602 48 H 6.724750 8.100397 9.924978 8.137255 5.753019 41 42 43 44 45 41 H 0.000000 42 H 4.290055 0.000000 43 H 4.955250 2.526816 0.000000 44 H 4.444753 5.931950 4.491351 0.000000 45 H 4.549829 7.164345 6.058633 1.774474 0.000000 46 H 3.535369 6.497818 6.133240 4.758687 4.364570 47 H 4.914228 6.946610 6.043564 4.938092 4.825909 48 H 3.540881 5.218918 4.636821 4.440483 4.728655 46 47 48 46 H 0.000000 47 H 1.774877 0.000000 48 H 1.770520 1.771012 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372454 0.0727575 0.0649525 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9402337807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3126.9356096277 Hartrees. 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-54107.chk" B after Tr= -0.002033 -0.001303 0.001966 Rot= 1.000000 0.000058 -0.000048 0.000030 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401313 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022508 -0.000059711 -0.000006228 2 9 -0.000006183 -0.000010681 -0.000012093 3 9 0.000000143 0.000001903 -0.000003209 4 8 -0.000024182 -0.000035798 0.000018625 5 7 0.000006076 0.000077909 0.000018328 6 7 0.000021360 -0.000014280 -0.000003007 7 7 -0.000005233 -0.000026343 0.000009606 8 7 0.000014782 -0.000006965 -0.000037279 9 7 -0.000001650 0.000000427 0.000000769 10 6 -0.000025213 0.000023612 0.000008531 11 6 0.000014397 -0.000037347 -0.000018651 12 6 -0.000019768 -0.000007372 -0.000025644 13 6 -0.000044787 -0.000012879 -0.000012617 14 6 0.000021973 0.000069039 -0.000017197 15 6 -0.000009598 -0.000010676 0.000026131 16 6 0.000078879 -0.000009236 0.000025834 17 6 0.000002897 0.000029357 -0.000010944 18 6 0.000003019 0.000014226 -0.000041702 19 6 0.000006036 0.000002147 -0.000003621 20 6 0.000004788 -0.000004974 -0.000021952 21 6 0.000003028 -0.000013808 0.000004980 22 6 -0.000007720 0.000000648 0.000000046 23 6 0.000000882 -0.000007233 0.000005972 24 6 -0.000006442 -0.000002587 0.000003994 25 6 -0.000013242 0.000021558 0.000018566 26 6 -0.000003112 0.000004451 -0.000003328 27 6 -0.000026573 0.000002461 0.000012263 28 6 0.000004502 -0.000001092 0.000004295 29 6 0.000004916 0.000007449 -0.000001009 30 6 -0.000000510 -0.000003318 0.000006510 31 6 -0.000004335 -0.000017500 0.000004309 32 1 0.000005638 0.000003631 0.000004173 33 1 0.000003423 0.000025301 0.000015411 34 1 0.000019404 0.000010508 -0.000004227 35 1 -0.000014020 0.000020691 0.000004543 36 1 -0.000009543 0.000018427 -0.000001804 37 1 0.000004605 -0.000013202 0.000003945 38 1 0.000001508 -0.000003605 -0.000000235 39 1 0.000002642 -0.000000599 0.000002527 40 1 0.000004809 -0.000002148 -0.000000732 41 1 0.000007332 0.000000639 0.000011557 42 1 0.000001800 0.000001076 -0.000000859 43 1 -0.000002310 0.000002691 -0.000002039 44 1 -0.000003193 -0.000017270 0.000019263 45 1 0.000010263 -0.000023070 -0.000006728 46 1 0.000001221 -0.000001108 0.000000040 47 1 -0.000001240 -0.000007061 -0.000001122 48 1 0.000001037 0.000011712 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078879 RMS 0.000018115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084424 RMS 0.000016584 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities 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= -1.11D-06 DEPred=-8.86D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.8755D-01 3.7153D-02 Trust test= 1.25D+00 RLast= 1.24D-02 DXMaxT set to 1.12D-01 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00145 0.00338 0.00388 0.00598 0.00901 Eigenvalues --- 0.01146 0.01189 0.01343 0.01477 0.01658 Eigenvalues --- 0.01754 0.01755 0.01791 0.01794 0.01816 Eigenvalues --- 0.02028 0.02048 0.02059 0.02124 0.02131 Eigenvalues --- 0.02158 0.02174 0.02175 0.02182 0.02207 Eigenvalues --- 0.02208 0.02217 0.02229 0.02235 0.02243 Eigenvalues --- 0.02253 0.02258 0.02261 0.02279 0.02429 Eigenvalues --- 0.02475 0.02495 0.02915 0.04357 0.04677 Eigenvalues --- 0.05045 0.05395 0.05546 0.05583 0.05667 Eigenvalues --- 0.05948 0.06964 0.08056 0.09524 0.12784 Eigenvalues --- 0.15933 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16034 0.16119 0.16823 Eigenvalues --- 0.18203 0.19497 0.19777 0.21991 0.22381 Eigenvalues --- 0.22536 0.22960 0.23253 0.23512 0.23706 Eigenvalues --- 0.23975 0.23989 0.24575 0.24718 0.24943 Eigenvalues --- 0.24996 0.24999 0.25000 0.25028 0.25255 Eigenvalues --- 0.26194 0.27410 0.27873 0.29542 0.29996 Eigenvalues --- 0.30257 0.31887 0.33657 0.34416 0.34435 Eigenvalues --- 0.34498 0.34539 0.34575 0.34664 0.35260 Eigenvalues --- 0.35393 0.35396 0.35471 0.35488 0.35533 Eigenvalues --- 0.35678 0.35748 0.35869 0.35947 0.36575 Eigenvalues --- 0.37074 0.40196 0.41451 0.41686 0.42301 Eigenvalues --- 0.43074 0.43307 0.44953 0.45130 0.45295 Eigenvalues --- 0.46565 0.46689 0.46794 0.46952 0.47222 Eigenvalues --- 0.47660 0.48024 0.48371 0.49122 0.50753 Eigenvalues --- 0.52722 0.53161 0.53681 0.56572 0.57552 Eigenvalues --- 0.61010 0.63310 1.22351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.33554034D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59840 0.02040 -2.00000 0.71245 0.73281 RFO-DIIS coefs: 0.93595 Iteration 1 RMS(Cart)= 0.00987503 RMS(Int)= 0.00002718 Iteration 2 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30107 -0.00000 -0.00003 0.00005 0.00003 3.30110 R2 3.23925 -0.00005 -0.00012 0.00002 -0.00010 3.23915 R3 2.57215 -0.00000 0.00001 -0.00008 -0.00006 2.57209 R4 2.53763 0.00000 0.00001 -0.00001 -0.00001 2.53762 R5 2.65589 0.00001 0.00005 -0.00020 -0.00015 2.65574 R6 1.83652 -0.00001 -0.00005 0.00010 0.00005 1.83657 R7 2.56762 0.00002 -0.00000 0.00001 0.00001 2.56764 R8 2.55507 -0.00000 0.00004 -0.00013 -0.00009 2.55498 R9 2.72681 0.00005 0.00009 0.00000 0.00009 2.72690 R10 2.50532 -0.00001 -0.00003 0.00007 0.00004 2.50535 R11 2.56795 -0.00002 -0.00001 -0.00011 -0.00012 2.56783 R12 2.49414 -0.00001 -0.00005 0.00011 0.00005 2.49420 R13 2.46675 -0.00001 0.00000 0.00004 0.00004 2.46679 R14 2.60464 0.00001 0.00003 0.00003 0.00006 2.60470 R15 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 R16 2.04289 0.00001 0.00002 -0.00001 0.00001 2.04290 R17 2.04578 -0.00000 -0.00001 0.00000 -0.00000 2.04578 R18 2.93054 0.00000 -0.00025 0.00078 0.00053 2.93108 R19 2.06587 -0.00001 0.00003 -0.00017 -0.00014 2.06573 R20 2.06493 -0.00000 0.00005 -0.00013 -0.00008 2.06485 R21 2.95503 -0.00008 -0.00020 -0.00002 -0.00023 2.95481 R22 2.87275 -0.00002 -0.00005 0.00030 0.00025 2.87300 R23 2.88885 -0.00002 -0.00002 -0.00004 -0.00006 2.88880 R24 2.83459 -0.00004 -0.00010 0.00018 0.00007 2.83466 R25 2.06898 0.00002 -0.00000 0.00006 0.00006 2.06903 R26 2.06403 0.00000 -0.00000 0.00002 0.00002 2.06405 R27 2.06489 0.00001 0.00000 0.00003 0.00003 2.06493 R28 2.06584 -0.00000 -0.00001 0.00000 -0.00000 2.06584 R29 2.59846 0.00001 0.00002 -0.00007 -0.00004 2.59842 R30 2.04176 0.00000 -0.00000 0.00003 0.00003 2.04179 R31 2.76586 0.00002 0.00003 0.00009 0.00012 2.76598 R32 2.69326 -0.00000 -0.00000 0.00002 0.00001 2.69327 R33 2.65160 0.00002 0.00004 -0.00003 0.00001 2.65161 R34 2.65050 -0.00002 -0.00005 0.00013 0.00008 2.65058 R35 2.61438 -0.00000 -0.00001 0.00003 0.00002 2.61440 R36 2.05272 -0.00001 -0.00001 0.00001 -0.00000 2.05272 R37 2.65275 -0.00001 -0.00000 -0.00007 -0.00007 2.65268 R38 2.05037 0.00000 -0.00000 0.00001 0.00001 2.05038 R39 2.65017 -0.00000 -0.00002 0.00002 0.00001 2.65017 R40 2.61714 0.00001 0.00004 -0.00004 -0.00000 2.61714 R41 2.05040 0.00000 0.00000 -0.00001 -0.00000 2.05040 R42 2.04966 0.00000 0.00003 -0.00010 -0.00008 2.04958 R43 2.63742 -0.00003 -0.00004 0.00005 0.00000 2.63743 R44 2.63836 -0.00001 -0.00004 0.00014 0.00010 2.63847 R45 2.62121 -0.00000 -0.00001 0.00004 0.00003 2.62124 R46 2.04586 0.00001 0.00000 0.00000 0.00000 2.04586 R47 2.62168 -0.00000 -0.00000 -0.00003 -0.00003 2.62165 R48 2.62819 0.00001 -0.00000 -0.00000 -0.00001 2.62819 R49 2.04818 0.00000 0.00000 0.00001 0.00001 2.04819 R50 2.61788 0.00000 -0.00000 0.00003 0.00003 2.61790 R51 2.04885 0.00000 0.00001 0.00001 0.00002 2.04887 A1 1.55815 -0.00002 -0.00004 0.00002 -0.00002 1.55813 A2 1.86371 0.00002 0.00033 -0.00091 -0.00057 1.86314 A3 1.91428 -0.00001 -0.00001 -0.00009 -0.00009 1.91419 A4 2.09477 -0.00003 0.00021 -0.00073 -0.00052 2.09425 A5 2.26922 0.00004 -0.00011 0.00051 0.00039 2.26962 A6 1.77314 0.00000 -0.00001 0.00006 0.00004 1.77318 A7 1.77881 0.00001 -0.00000 -0.00004 -0.00004 1.77877 A8 1.95769 -0.00005 -0.00022 0.00030 0.00008 1.95777 A9 2.02567 -0.00000 0.00002 -0.00003 -0.00000 2.02567 A10 2.11296 0.00000 0.00001 0.00000 0.00001 2.11297 A11 2.14453 -0.00000 -0.00003 0.00002 -0.00001 2.14452 A12 1.93276 -0.00001 -0.00000 0.00009 0.00009 1.93284 A13 2.14035 0.00002 0.00005 -0.00005 -0.00000 2.14035 A14 2.21006 -0.00001 -0.00005 -0.00004 -0.00009 2.20997 A15 1.95419 0.00005 0.00050 -0.00100 -0.00050 1.95369 A16 1.90919 -0.00000 -0.00010 0.00059 0.00049 1.90967 A17 1.85628 -0.00002 0.00005 -0.00033 -0.00028 1.85601 A18 1.92859 -0.00001 -0.00000 0.00004 0.00004 1.92863 A19 1.91904 -0.00004 -0.00046 0.00088 0.00041 1.91945 A20 1.89436 0.00001 0.00000 -0.00017 -0.00016 1.89420 A21 1.91931 -0.00001 -0.00010 0.00025 0.00015 1.91946 A22 1.92654 0.00000 -0.00006 -0.00045 -0.00051 1.92603 A23 1.86104 -0.00001 0.00007 0.00005 0.00013 1.86117 A24 1.91522 -0.00002 -0.00025 0.00060 0.00035 1.91557 A25 1.90803 0.00004 0.00034 -0.00047 -0.00013 1.90790 A26 1.93302 -0.00002 0.00001 0.00000 0.00002 1.93303 A27 1.93440 0.00002 0.00007 -0.00021 -0.00014 1.93427 A28 1.93076 -0.00001 -0.00012 0.00048 0.00036 1.93113 A29 1.88373 0.00000 0.00012 -0.00028 -0.00016 1.88358 A30 1.92364 -0.00002 -0.00019 0.00021 0.00002 1.92366 A31 1.90527 -0.00000 0.00010 -0.00016 -0.00006 1.90521 A32 1.88474 0.00001 0.00002 -0.00006 -0.00004 1.88470 A33 1.92024 0.00000 0.00003 -0.00003 -0.00000 1.92023 A34 1.93715 0.00001 0.00001 0.00007 0.00008 1.93722 A35 1.93121 -0.00002 -0.00006 -0.00005 -0.00011 1.93110 A36 1.89626 -0.00000 -0.00004 0.00010 0.00006 1.89632 A37 1.88880 0.00001 0.00002 -0.00000 0.00001 1.88881 A38 1.88899 0.00001 0.00005 -0.00008 -0.00003 1.88896 A39 1.98525 0.00004 0.00016 -0.00022 -0.00005 1.98520 A40 2.12978 -0.00008 -0.00034 0.00015 -0.00019 2.12959 A41 2.16814 0.00003 0.00017 0.00006 0.00023 2.16837 A42 1.93294 0.00001 -0.00001 0.00016 0.00015 1.93309 A43 2.10558 -0.00002 0.00004 -0.00036 -0.00033 2.10525 A44 2.24450 0.00001 -0.00003 0.00020 0.00017 2.24467 A45 1.99070 0.00001 0.00011 -0.00026 -0.00014 1.99056 A46 2.08731 0.00004 0.00022 -0.00007 0.00015 2.08746 A47 2.20515 -0.00005 -0.00034 0.00034 -0.00000 2.20515 A48 2.11695 -0.00001 -0.00001 -0.00023 -0.00024 2.11671 A49 2.09688 0.00003 0.00002 0.00037 0.00040 2.09728 A50 2.06936 -0.00002 -0.00002 -0.00015 -0.00016 2.06920 A51 2.11204 0.00001 0.00002 0.00013 0.00014 2.11218 A52 2.09380 0.00000 0.00002 -0.00008 -0.00006 2.09374 A53 2.07727 -0.00002 -0.00004 -0.00004 -0.00008 2.07719 A54 2.09436 -0.00000 0.00000 -0.00002 -0.00002 2.09433 A55 2.10280 0.00000 0.00002 0.00001 0.00003 2.10283 A56 2.08601 -0.00000 -0.00002 0.00001 -0.00001 2.08601 A57 2.09738 0.00001 0.00001 0.00002 0.00003 2.09741 A58 2.10119 0.00000 0.00001 0.00001 0.00002 2.10122 A59 2.08461 -0.00001 -0.00002 -0.00003 -0.00005 2.08456 A60 2.09610 0.00001 0.00002 0.00004 0.00006 2.09616 A61 2.08608 -0.00001 -0.00005 0.00002 -0.00003 2.08606 A62 2.10100 -0.00000 0.00003 -0.00007 -0.00003 2.10097 A63 2.10989 0.00000 0.00000 0.00003 0.00003 2.10992 A64 2.07761 0.00000 -0.00004 0.00014 0.00010 2.07771 A65 2.09567 -0.00001 0.00004 -0.00017 -0.00013 2.09554 A66 2.10258 -0.00004 -0.00006 -0.00002 -0.00008 2.10250 A67 2.13615 0.00004 0.00006 0.00015 0.00021 2.13636 A68 2.04363 0.00001 0.00001 -0.00013 -0.00012 2.04351 A69 2.09388 0.00001 0.00001 0.00007 0.00008 2.09396 A70 2.08626 -0.00001 -0.00001 -0.00004 -0.00005 2.08620 A71 2.10294 0.00000 0.00000 -0.00003 -0.00003 2.10291 A72 2.07293 0.00001 0.00002 -0.00001 0.00002 2.07295 A73 2.07502 -0.00000 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-0.00447 -0.99817 D7 -3.09446 0.00001 0.00201 -0.00629 -0.00427 -3.09873 D8 0.01262 0.00001 -0.00012 0.00059 0.00047 0.01309 D9 3.05826 0.00001 0.00079 -0.00240 -0.00161 3.05665 D10 -0.01575 -0.00000 0.00016 -0.00056 -0.00040 -0.01615 D11 3.13266 0.00001 0.00044 -0.00062 -0.00018 3.13249 D12 -3.04882 0.00000 -0.00090 0.00293 0.00203 -3.04679 D13 0.09959 0.00002 -0.00061 0.00287 0.00225 0.10184 D14 -1.59121 0.00002 0.00069 -0.00203 -0.00133 -1.59254 D15 2.54803 -0.00001 0.00043 -0.00182 -0.00139 2.54665 D16 0.50534 -0.00001 0.00045 -0.00174 -0.00129 0.50405 D17 1.43233 0.00001 0.00183 -0.00577 -0.00395 1.42839 D18 -0.71161 -0.00001 0.00156 -0.00556 -0.00400 -0.71561 D19 -2.75431 -0.00001 0.00158 -0.00548 -0.00390 -2.75821 D20 -0.00608 -0.00001 0.00005 -0.00047 -0.00042 -0.00650 D21 3.12764 -0.00000 0.00011 -0.00057 -0.00046 3.12719 D22 -0.00287 0.00001 0.00004 0.00015 0.00020 -0.00268 D23 -3.13643 -0.00000 -0.00002 0.00026 0.00023 -3.13620 D24 0.01099 -0.00000 -0.00012 0.00025 0.00013 0.01111 D25 -3.13777 -0.00002 -0.00041 0.00031 -0.00010 -3.13787 D26 -0.00385 -0.00002 -0.00002 -0.00010 -0.00012 -0.00397 D27 -3.14062 -0.00001 -0.00012 0.00264 0.00252 -3.13810 D28 0.00850 0.00000 -0.00010 -0.00045 -0.00055 0.00795 D29 -3.14012 -0.00000 -0.00070 0.00081 0.00012 -3.14001 D30 0.89457 -0.00001 0.00249 -0.00554 -0.00306 0.89151 D31 3.01694 -0.00002 0.00218 -0.00556 -0.00337 3.01357 D32 -1.14307 -0.00002 0.00225 -0.00547 -0.00322 -1.14630 D33 3.02747 0.00002 0.00270 -0.00546 -0.00276 3.02471 D34 -1.13334 0.00001 0.00240 -0.00547 -0.00307 -1.13642 D35 0.98983 0.00001 0.00247 -0.00539 -0.00292 0.98691 D36 -1.16495 0.00000 0.00241 -0.00508 -0.00267 -1.16762 D37 0.95743 -0.00001 0.00211 -0.00509 -0.00299 0.95444 D38 3.08060 -0.00001 0.00218 -0.00501 -0.00283 3.07777 D39 -1.00354 0.00001 -0.00021 -0.00028 -0.00049 -1.00403 D40 1.13565 -0.00001 -0.00048 0.00017 -0.00031 1.13535 D41 -3.08905 -0.00001 -0.00045 0.00021 -0.00024 -3.08929 D42 -3.12157 0.00003 0.00011 -0.00069 -0.00057 -3.12214 D43 -0.98238 0.00001 -0.00015 -0.00024 -0.00039 -0.98277 D44 1.07610 0.00001 -0.00013 -0.00020 -0.00032 1.07578 D45 1.05348 -0.00001 -0.00015 -0.00049 -0.00064 1.05284 D46 -3.09052 -0.00003 -0.00042 -0.00004 -0.00046 -3.09098 D47 -1.03203 -0.00002 -0.00039 -0.00000 -0.00039 -1.03243 D48 -0.04434 -0.00002 -0.00023 -0.00271 -0.00294 -0.04728 D49 -3.14110 -0.00003 -0.00036 -0.00278 -0.00314 3.13894 D50 2.02986 -0.00001 -0.00012 -0.00264 -0.00276 2.02710 D51 -1.06690 -0.00002 -0.00025 -0.00271 -0.00296 -1.06986 D52 -2.14093 -0.00001 -0.00021 -0.00220 -0.00240 -2.14333 D53 1.04549 -0.00002 -0.00034 -0.00227 -0.00261 1.04289 D54 1.00966 -0.00001 -0.00039 0.00089 0.00050 1.01016 D55 3.10904 -0.00001 -0.00042 0.00104 0.00062 3.10966 D56 -1.07664 -0.00001 -0.00039 0.00095 0.00056 -1.07608 D57 -1.13366 0.00000 -0.00016 0.00028 0.00011 -1.13355 D58 0.96572 0.00001 -0.00019 0.00043 0.00024 0.96595 D59 3.06323 0.00001 -0.00016 0.00033 0.00017 3.06340 D60 3.08220 0.00000 -0.00014 0.00032 0.00018 3.08239 D61 -1.10160 0.00001 -0.00016 0.00047 0.00031 -1.10130 D62 0.99591 0.00000 -0.00013 0.00038 0.00024 0.99615 D63 2.33665 0.00002 -0.00241 0.01133 0.00892 2.34557 D64 -0.81015 0.00001 -0.00230 0.00837 0.00607 -0.80408 D65 -1.80108 0.00003 -0.00253 0.01154 0.00901 -1.79207 D66 1.33531 0.00002 -0.00241 0.00857 0.00616 1.34147 D67 0.27878 0.00002 -0.00250 0.01143 0.00893 0.28771 D68 -2.86801 0.00001 -0.00239 0.00846 0.00608 -2.86194 D69 -0.00923 0.00001 0.00017 0.00080 0.00097 -0.00826 D70 3.13996 0.00002 0.00081 -0.00057 0.00025 3.14020 D71 3.11274 0.00001 -0.00006 0.00046 0.00040 3.11314 D72 -0.02126 0.00001 0.00058 -0.00091 -0.00032 -0.02158 D73 2.99162 0.00002 -0.00139 0.00742 0.00603 2.99765 D74 -0.15110 0.00002 -0.00173 0.00759 0.00586 -0.14523 D75 -0.15795 0.00002 -0.00206 0.00885 0.00679 -0.15116 D76 2.98252 0.00002 -0.00241 0.00903 0.00662 2.98914 D77 3.13391 -0.00000 -0.00048 0.00087 0.00040 3.13431 D78 -0.02174 0.00000 -0.00055 0.00148 0.00093 -0.02081 D79 -0.00657 0.00000 -0.00014 0.00070 0.00056 -0.00601 D80 3.12097 0.00000 -0.00022 0.00130 0.00109 3.12206 D81 -3.13566 0.00000 0.00051 -0.00090 -0.00039 -3.13605 D82 0.00029 0.00000 0.00034 -0.00070 -0.00035 -0.00006 D83 0.00483 -0.00000 0.00018 -0.00073 -0.00055 0.00428 D84 3.14079 -0.00000 0.00001 -0.00052 -0.00052 3.14027 D85 0.00332 0.00000 0.00002 -0.00017 -0.00016 0.00316 D86 3.13866 0.00000 -0.00001 0.00009 0.00008 3.13873 D87 -3.12435 -0.00000 0.00009 -0.00077 -0.00068 -3.12503 D88 0.01099 -0.00000 0.00006 -0.00051 -0.00045 0.01054 D89 -3.14124 -0.00000 0.00002 -0.00007 -0.00006 -3.14130 D90 0.00176 -0.00000 0.00008 -0.00033 -0.00025 0.00150 D91 0.00655 -0.00000 0.00005 -0.00034 -0.00029 0.00626 D92 -3.13364 -0.00000 0.00011 -0.00060 -0.00049 -3.13413 D93 3.13953 0.00000 0.00002 0.00004 0.00006 3.13959 D94 -0.00103 0.00000 0.00007 -0.00009 -0.00002 -0.00105 D95 -0.00346 0.00000 -0.00004 0.00030 0.00026 -0.00321 D96 3.13916 0.00000 0.00001 0.00017 0.00018 3.13933 D97 0.00012 -0.00000 -0.00008 0.00024 0.00015 0.00027 D98 -3.13577 0.00000 0.00009 0.00003 0.00011 -3.13566 D99 3.14068 0.00000 -0.00014 0.00037 0.00023 3.14091 D100 0.00478 0.00000 0.00003 0.00016 0.00019 0.00498 D101 -3.09874 -0.00000 -0.00020 0.00039 0.00019 -3.09855 D102 0.02715 -0.00001 -0.00018 0.00016 -0.00002 0.02713 D103 0.00033 0.00001 -0.00008 0.00047 0.00039 0.00072 D104 3.12622 0.00000 -0.00005 0.00024 0.00018 3.12640 D105 -0.03091 -0.00001 0.00043 -0.00125 -0.00082 -0.03173 D106 3.09664 0.00000 0.00025 -0.00060 -0.00036 3.09628 D107 -3.12910 -0.00001 0.00030 -0.00132 -0.00102 -3.13012 D108 -0.00155 -0.00001 0.00012 -0.00068 -0.00056 -0.00211 D109 3.14077 -0.00000 0.00005 -0.00000 0.00005 3.14082 D110 0.00135 -0.00000 -0.00000 0.00002 0.00001 0.00136 D111 0.01503 0.00000 0.00003 0.00024 0.00026 0.01529 D112 -3.12439 0.00000 -0.00003 0.00026 0.00023 -3.12416 D113 -3.14123 -0.00000 -0.00001 -0.00031 -0.00032 -3.14155 D114 -0.00168 0.00000 0.00000 -0.00010 -0.00010 -0.00178 D115 -0.00182 -0.00000 0.00005 -0.00033 -0.00028 -0.00210 D116 3.13773 0.00000 0.00006 -0.00012 -0.00006 3.13767 D117 0.00060 0.00000 -0.00001 0.00014 0.00013 0.00073 D118 3.14065 0.00001 -0.00006 0.00040 0.00034 3.14099 D119 -3.13892 -0.00000 -0.00002 -0.00008 -0.00010 -3.13902 D120 0.00113 0.00000 -0.00007 0.00018 0.00011 0.00124 D121 3.12887 0.00001 -0.00026 0.00101 0.00075 3.12963 D122 0.00109 0.00000 -0.00008 0.00038 0.00030 0.00139 D123 -0.01121 0.00001 -0.00021 0.00076 0.00055 -0.01066 D124 -3.13900 -0.00000 -0.00003 0.00013 0.00010 -3.13890 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.058269 0.000006 NO RMS Displacement 0.009874 0.000004 NO Predicted change in Energy=-1.097718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972155 7.957088 6.663483 2 9 0 -2.065256 10.792453 2.880918 3 9 0 2.310401 9.585416 -0.096234 4 8 0 1.088365 8.380160 4.369024 5 7 0 1.158769 11.100168 5.088647 6 7 0 2.158854 10.779943 5.950879 7 7 0 2.837579 12.384999 4.484509 8 7 0 -0.483128 7.353929 6.482470 9 7 0 3.740909 4.323803 12.074725 10 6 0 3.130878 11.583364 5.541771 11 6 0 1.589527 12.044743 4.222490 12 6 0 -0.082361 10.364640 5.118347 13 6 0 -0.062683 9.155360 4.147245 14 6 0 -1.348901 8.290600 4.353951 15 6 0 -1.341439 7.075194 3.426799 16 6 0 -1.466881 7.851454 5.783409 17 6 0 -2.192240 7.286819 8.034814 18 6 0 -0.868340 7.030661 7.765808 19 6 0 2.958611 4.788409 11.341456 20 6 0 0.110698 6.460795 8.692703 21 6 0 -0.192166 6.277771 10.050517 22 6 0 0.734338 5.730703 10.920185 23 6 0 2.001415 5.352675 10.448919 24 6 0 2.316159 5.536526 9.094706 25 6 0 1.380622 6.083206 8.232182 26 6 0 0.022226 9.661101 2.716017 27 6 0 1.136693 9.370418 1.927758 28 6 0 1.227051 9.879637 0.640675 29 6 0 0.239692 10.683386 0.089537 30 6 0 -0.876936 10.980334 0.863633 31 6 0 -0.964854 10.468922 2.148109 32 1 0 4.092036 11.592928 6.036514 33 1 0 0.961628 12.447102 3.437742 34 1 0 1.016590 8.023654 5.270293 35 1 0 -2.216554 8.915957 4.119689 36 1 0 -2.742820 7.103368 8.946195 37 1 0 -1.162255 6.579026 10.435374 38 1 0 0.491854 5.595511 11.969079 39 1 0 3.295885 5.246768 8.729389 40 1 0 1.622716 6.220039 7.183850 41 1 0 1.932683 8.759163 2.333765 42 1 0 0.349142 11.064882 -0.919038 43 1 0 -1.680176 11.603530 0.486867 44 1 0 -0.909236 11.037182 4.875625 45 1 0 -0.208587 10.015989 6.146178 46 1 0 -0.448708 6.472413 3.607601 47 1 0 -2.223453 6.451589 3.591685 48 1 0 -1.335551 7.389231 2.379698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813477 0.000000 3 F 8.732160 5.428328 0.000000 4 O 4.683092 4.240159 4.783779 0.000000 5 N 5.424352 3.919578 5.523017 2.814474 0.000000 6 N 5.899455 5.221870 6.165827 3.067111 1.358734 7 N 7.622816 5.398657 5.394329 4.371707 2.198676 8 N 2.567454 5.224725 7.487502 2.826551 4.321212 9 N 9.356684 12.652315 13.336535 9.103177 10.069352 10 C 7.187150 5.891136 6.037555 3.975891 2.080388 11 C 6.593656 4.089680 5.021884 3.701595 1.352036 12 C 4.066283 3.020097 5.790021 2.422859 1.443013 13 C 4.028938 2.879923 4.880941 1.405359 2.482028 14 C 2.842555 2.990362 5.905183 2.438958 3.836908 15 C 3.730026 3.826214 5.661176 2.914562 5.021274 16 C 1.746865 4.175163 7.200325 2.968045 4.234486 17 C 1.714082 6.234440 9.574511 5.039422 5.869480 18 C 2.549397 6.280592 8.856798 4.145839 5.276102 19 C 8.191333 11.526860 12.419831 8.063082 9.065062 20 C 3.982538 7.568017 9.583703 4.830527 5.967533 21 C 4.692594 8.677210 10.961747 6.191862 7.049872 22 C 6.067486 9.903982 11.777277 7.075497 7.938396 23 C 6.771180 10.168758 11.367137 6.853060 7.904191 24 C 6.303669 9.242984 10.043253 5.650292 6.952854 25 C 4.991885 7.917520 9.082537 4.503932 5.924605 26 C 5.239510 2.380070 3.626324 2.347317 2.998669 27 C 6.427069 3.630865 2.349544 2.634906 3.603296 28 C 7.589713 4.085487 1.342851 4.020977 4.612896 29 C 7.808035 3.621669 2.351145 4.933468 5.099952 30 C 6.867912 2.348796 3.609191 4.786553 4.691396 31 C 5.543209 1.361090 4.067549 3.675745 3.681713 32 H 7.969643 6.964969 6.694395 4.703663 3.121749 33 H 6.785298 3.494273 4.743144 4.174131 2.139762 34 H 4.225576 4.782587 5.736955 0.971871 3.085150 35 H 2.821568 2.253594 6.222178 3.357341 4.135513 36 H 2.447899 7.131342 10.651813 6.103988 6.788040 37 H 4.404765 8.697022 11.489669 6.716396 7.376677 38 H 6.762082 10.776906 12.837376 8.116090 8.836649 39 H 7.134572 9.679932 9.883657 5.805520 7.216964 40 H 4.939733 7.281713 8.049739 3.588161 5.331115 41 H 6.591450 4.518536 2.594274 2.235799 3.697110 42 H 8.842173 4.510344 2.590822 5.976436 6.062097 43 H 7.288095 2.556876 4.509711 5.755526 5.430411 44 H 4.115707 2.318433 6.098612 3.362562 2.079902 45 H 3.484822 3.835628 6.745250 2.741586 2.040460 46 H 4.232075 4.669480 5.569727 2.565513 5.117968 47 H 3.501861 4.401514 6.631550 3.910471 5.940506 48 H 4.620795 3.516478 4.924067 3.288575 5.227915 6 7 8 9 10 6 N 0.000000 7 N 2.277523 0.000000 8 N 4.358926 6.350638 0.000000 9 N 9.038038 11.109017 7.635278 0.000000 10 C 1.325776 1.358840 5.642169 9.785338 0.000000 11 C 2.216118 1.319872 5.604207 11.220470 2.080657 12 C 2.426650 3.606889 3.329538 9.974984 3.462582 13 C 3.290531 4.353830 2.979128 10.032756 4.247203 14 C 4.588176 5.857283 2.481432 10.062405 5.685211 15 C 5.687548 6.839369 3.186144 10.401299 6.693154 16 C 4.663695 6.385025 1.305368 8.896407 5.926628 17 C 5.956234 7.993446 2.309835 7.765475 7.280875 18 C 5.149271 7.291755 1.378349 6.865786 6.455012 19 C 8.099161 10.234283 6.483611 1.168560 8.935180 20 C 5.510679 7.761505 2.456715 5.402151 6.729826 21 C 6.527165 8.801025 3.738146 4.835751 7.714968 22 C 7.226207 9.493218 4.879590 3.514513 8.302070 23 C 7.050701 9.258884 5.090254 2.593774 8.011071 24 C 6.115703 8.272085 4.238248 3.518681 7.060550 25 C 5.279141 7.475318 2.854785 4.840618 6.368159 26 C 4.035012 4.298069 4.445739 11.397402 4.619924 27 C 4.383728 4.303218 5.237886 11.628035 4.683480 28 C 5.465992 4.862684 6.590181 12.958560 5.527022 29 C 6.168292 5.381476 7.244124 14.012406 6.236647 30 C 5.927584 5.374147 6.699047 13.831937 6.189603 31 C 4.931059 4.856811 5.359284 12.587469 5.434514 32 H 2.098921 2.147034 6.253009 9.456398 1.081058 33 H 3.244784 2.149133 6.107217 12.178254 3.143028 34 H 3.060244 4.791115 2.041338 8.210427 4.149150 35 H 5.096264 6.140978 3.320757 10.948143 6.142671 36 H 6.820230 8.884994 3.352451 7.717021 8.133929 37 H 6.984853 9.226093 4.084990 5.640436 8.211074 38 H 8.116401 10.373927 5.843416 3.490668 9.172192 39 H 6.295156 8.317656 4.875420 3.498740 7.095110 40 H 4.753987 6.838791 2.492433 5.657129 5.808290 41 H 4.149484 4.311754 5.002258 10.854879 4.438815 42 H 7.109993 6.093714 8.321428 15.026114 7.053292 43 H 6.728438 6.082923 7.445756 14.719410 6.978445 44 H 3.261215 4.001026 4.041023 10.886705 4.130930 45 H 2.495305 4.201485 2.697226 9.118507 3.738181 46 H 5.553841 6.821094 3.007179 9.688220 6.532707 47 H 6.595837 7.849620 3.492791 10.585984 7.668560 48 H 6.038305 6.841268 4.190538 11.364895 6.894812 11 12 13 14 15 11 C 0.000000 12 C 2.533873 0.000000 13 C 3.329263 1.551059 0.000000 14 C 4.769196 2.547561 1.563616 0.000000 15 C 5.824096 3.907309 2.545850 1.528685 0.000000 16 C 5.418650 2.945387 2.519717 1.500039 2.484336 17 C 7.174497 4.736070 4.810370 3.907371 4.690677 18 C 6.613412 4.329230 4.272871 3.668672 4.364952 19 C 10.257117 8.892072 8.941765 8.924417 9.293095 20 C 7.304123 5.296536 5.286959 4.929846 5.496902 21 C 8.390369 6.406314 6.568555 6.151453 6.769811 22 C 9.244326 7.470053 7.631267 7.349039 7.890965 23 C 9.149964 7.607688 7.644083 7.550142 7.965670 24 C 8.162314 6.698882 6.575122 6.594873 6.918865 25 C 7.187572 5.492447 5.311118 5.231019 5.611182 26 C 3.226088 2.505413 1.520328 2.537931 3.008606 27 C 3.552867 3.557306 2.531970 3.637389 3.695445 28 C 4.201008 4.690344 3.805788 4.790510 4.714290 29 C 4.555946 5.049182 4.346410 5.141428 5.162978 30 C 4.300968 4.371844 3.843910 4.431675 4.694220 31 C 3.648442 3.100319 2.556541 3.123831 3.646128 32 H 3.123679 4.447169 5.174240 6.583327 7.532807 33 H 1.082580 2.872454 3.519683 4.842984 5.844795 34 H 4.194675 2.590559 1.925312 2.550782 3.139800 35 H 4.928095 2.766005 2.167311 1.094884 2.152749 36 H 8.093195 5.689145 5.867175 4.943808 5.694594 37 H 8.720452 6.615726 6.883831 6.320445 7.028401 38 H 10.139384 8.367009 8.611686 8.285050 8.861206 39 H 8.332842 7.116515 6.895877 7.069894 7.277731 40 H 6.534366 4.934705 4.547269 4.596310 4.861372 41 H 3.805269 3.793659 2.725283 3.881946 3.840619 42 H 5.379033 6.093156 5.429833 6.195515 6.136935 43 H 4.984025 5.053560 4.691288 5.102900 5.409600 44 H 2.772288 1.093137 2.188251 2.830046 4.240665 45 H 3.324098 1.092670 2.181216 2.736670 4.162529 46 H 5.965178 4.191181 2.763772 2.161756 1.092246 47 H 6.798537 4.714546 3.505418 2.174363 1.092712 48 H 5.798772 4.233644 2.804216 2.170327 1.093195 16 17 18 19 20 16 C 0.000000 17 C 2.431828 0.000000 18 C 2.227523 1.375025 0.000000 19 C 7.736867 6.611142 5.697237 0.000000 20 C 3.589802 2.533507 1.463693 4.233601 0.000000 21 C 4.723303 3.013557 2.498789 3.716466 1.403169 22 C 5.977409 4.394510 3.769424 2.452097 2.425621 23 C 6.327713 5.211099 4.272027 1.425217 2.808386 24 C 5.534888 4.951017 3.760246 2.453631 2.424859 25 C 4.151080 3.775312 2.484554 3.719426 1.402626 26 C 3.860201 6.231427 5.763047 10.332651 6.780159 27 C 4.894067 7.260807 6.601321 10.626942 7.435257 28 C 6.149675 8.549126 7.954549 11.976043 8.818723 29 C 6.584254 8.976546 8.572938 12.990341 9.584434 30 C 5.860215 8.172999 7.952359 12.760726 9.093734 31 C 4.507612 6.803349 6.587070 11.496931 7.749426 32 H 6.705538 7.875779 6.957734 8.702215 7.017491 33 H 5.702612 7.596609 7.170688 11.185357 8.010903 34 H 2.541765 4.299081 3.281249 7.148236 3.869891 35 H 2.112614 4.240623 4.320440 9.796576 5.688266 36 H 3.491543 1.080467 2.216365 6.603228 2.935936 37 H 4.832458 2.706386 2.723407 4.583539 2.161317 38 H 6.869384 5.054040 4.645134 2.670246 3.410079 39 H 6.176336 5.896080 4.631580 2.673339 3.408903 40 H 3.764089 4.051673 2.683495 4.595635 2.149605 41 H 4.927577 7.189211 6.351420 9.897369 7.002729 42 H 7.651591 10.045091 9.653173 14.018671 10.660208 43 H 6.494376 8.710208 8.634419 13.630346 9.848385 44 H 3.359151 5.068707 4.940348 9.788481 6.045962 45 H 2.529845 3.866548 3.459864 8.021823 4.384762 46 H 2.769940 4.827357 4.216446 8.617320 5.115793 47 H 2.708446 4.521060 4.426620 9.469895 5.609700 48 H 3.437462 5.720555 5.418214 10.272157 6.542756 21 22 23 24 25 21 C 0.000000 22 C 1.383479 0.000000 23 C 2.413778 1.403738 0.000000 24 C 2.784729 2.423270 1.402411 0.000000 25 C 2.412024 2.786987 2.415156 1.384932 0.000000 26 C 8.080085 9.124883 9.070694 7.934856 6.713766 27 C 8.792584 9.709436 9.460453 8.213100 7.114143 28 C 10.175104 11.096158 10.830266 9.566578 8.489255 29 C 10.900324 11.919591 11.782908 10.578041 9.421573 30 C 10.343203 11.458144 11.481862 10.372149 9.130934 31 C 8.978354 10.113717 10.192064 9.129556 7.858226 32 H 7.919439 8.336070 7.923432 7.013294 6.521485 33 H 9.117054 10.057267 10.028392 9.032833 7.978809 34 H 5.230654 6.103980 5.909499 4.743504 3.559586 35 H 6.799477 8.068478 8.399249 7.531058 6.154409 36 H 2.899477 4.227466 5.275496 5.298143 4.307356 37 H 1.086252 2.133485 3.393071 3.870861 3.400899 38 H 2.148079 1.085014 2.156068 3.404936 3.871970 39 H 3.869734 3.405187 2.154913 1.085024 2.148272 40 H 3.393363 3.871545 3.399471 2.144627 1.084589 41 H 8.379770 9.183365 8.801398 7.499518 6.500527 42 H 11.980842 12.991113 12.829253 11.606332 10.470238 43 H 11.047230 12.213685 12.323545 11.263842 9.991615 44 H 7.067226 8.209552 8.476267 7.645982 6.407168 45 H 5.405405 6.484128 6.718942 5.927374 4.726921 46 H 6.450958 7.444704 7.352588 6.215200 4.988455 47 H 6.772950 7.935686 8.128885 7.192264 5.887213 48 H 7.834802 8.942878 8.966338 7.865039 6.582922 26 27 28 29 30 26 C 0.000000 27 C 1.395667 0.000000 28 C 2.409648 1.387102 0.000000 29 C 2.826792 2.430546 1.387315 0.000000 30 C 2.445444 2.789067 2.384954 1.390777 0.000000 31 C 1.396216 2.381547 2.724713 2.394711 1.385334 32 H 5.596518 5.527701 6.344965 7.143833 7.198934 33 H 3.027402 3.431717 3.806035 3.852578 3.486798 34 H 3.192854 3.605653 4.992227 5.875200 5.634363 35 H 2.745482 4.031794 4.989052 5.039749 4.081438 36 H 7.280289 8.333583 9.615051 10.007612 9.156430 37 H 8.395871 9.244272 10.608437 11.218180 10.539030 38 H 10.117743 10.746807 12.133713 12.925694 12.417763 39 H 8.146400 8.241892 9.548343 10.655711 10.590389 40 H 5.862083 6.147163 7.507486 8.494910 8.297820 41 H 2.146964 1.082624 2.149403 3.406672 3.871544 42 H 3.910383 3.405245 2.146680 1.083855 2.165256 43 H 3.411790 3.872687 3.383405 2.165739 1.084214 44 H 2.724909 3.956495 4.882462 4.934759 4.012525 45 H 3.456186 4.474551 5.691239 6.109768 5.411278 46 H 3.344313 3.705914 4.818713 5.530186 5.294723 47 H 4.013831 4.751715 5.689108 6.019986 5.455723 48 H 2.667970 3.200210 3.974073 4.310184 3.924896 31 32 33 34 35 31 C 0.000000 32 H 6.477285 0.000000 33 H 3.047569 4.157245 0.000000 34 H 4.433225 4.773383 4.788335 0.000000 35 H 2.804565 7.116088 4.799467 3.545887 0.000000 36 H 7.791155 8.679727 8.521824 5.337823 5.182432 37 H 9.156911 8.490981 9.376142 5.788988 6.816206 38 H 11.059999 9.172003 10.952109 7.144576 8.942805 39 H 9.420087 6.939682 9.235534 4.987146 8.068411 40 H 7.078645 6.023443 7.297032 2.698540 5.603307 41 H 3.369490 5.138421 3.970214 3.162814 4.519987 42 H 3.389564 7.916299 4.611637 6.928374 6.048921 43 H 2.135122 8.007317 4.049494 6.555091 4.550621 44 H 2.786639 5.164227 2.748730 3.598044 2.603865 45 H 4.094098 4.581934 3.823001 2.497525 3.057558 46 H 4.285861 7.262070 6.141238 2.705179 3.059153 47 H 4.450500 8.502703 6.790774 3.973285 2.520307 48 H 3.110554 7.778308 5.654958 3.780291 2.476818 36 37 38 39 40 36 H 0.000000 37 H 2.234004 0.000000 38 H 4.677026 2.460819 0.000000 39 H 6.321386 4.955836 4.298814 0.000000 40 H 4.789993 4.296202 4.956541 2.476982 0.000000 41 H 8.265968 8.942467 10.243240 7.422887 5.483298 42 H 11.071434 12.301622 14.001355 11.645853 9.526347 43 H 9.640587 11.157360 13.139833 11.537278 9.205469 44 H 5.950333 7.130917 9.049415 8.127941 5.911307 45 H 4.769256 5.578477 7.344210 6.457536 4.340469 46 H 5.844796 6.865785 8.459783 6.461958 4.140538 47 H 5.418980 6.926649 8.847966 7.636143 5.267854 48 H 6.721682 8.098172 9.925375 8.146098 5.761790 41 42 43 44 45 41 H 0.000000 42 H 4.290066 0.000000 43 H 4.955220 2.526824 0.000000 44 H 4.441501 5.929790 4.491804 0.000000 45 H 4.549631 7.164392 6.059180 1.774274 0.000000 46 H 3.538773 6.497522 6.130567 4.759946 4.365657 47 H 4.917391 6.946030 6.039664 4.939973 4.825979 48 H 3.544034 5.218262 4.632699 4.440602 4.728242 46 47 48 46 H 0.000000 47 H 1.774938 0.000000 48 H 1.770533 1.771004 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372198 0.0728491 0.0649268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0735785773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3127.0689523466 Hartrees. 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-54107.chk" B after Tr= 0.002576 -0.003518 0.003748 Rot= 1.000000 0.000117 -0.000003 -0.000084 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401393 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005265 0.000007280 -0.000010657 2 9 0.000047557 0.000046053 0.000044404 3 9 0.000007858 0.000003405 0.000002492 4 8 0.000077816 0.000026296 0.000046778 5 7 0.000004524 0.000024809 0.000020903 6 7 0.000048895 0.000001492 0.000032003 7 7 -0.000051742 -0.000004398 0.000013763 8 7 -0.000019687 -0.000018984 -0.000012039 9 7 0.000008362 -0.000001729 -0.000005229 10 6 -0.000009598 -0.000018828 0.000033681 11 6 -0.000015316 0.000010814 -0.000066093 12 6 0.000031267 -0.000066535 -0.000128117 13 6 -0.000127805 -0.000008782 -0.000016405 14 6 -0.000025784 0.000221440 0.000013668 15 6 -0.000023179 -0.000050627 0.000024408 16 6 0.000119663 -0.000125163 0.000007665 17 6 -0.000064714 -0.000066640 -0.000007746 18 6 0.000066626 0.000070616 -0.000035811 19 6 -0.000016050 0.000007587 0.000006669 20 6 -0.000003909 -0.000019329 -0.000029334 21 6 0.000008079 -0.000011498 0.000033157 22 6 -0.000044181 0.000012354 -0.000004531 23 6 0.000036055 -0.000015280 -0.000016169 24 6 -0.000006753 -0.000003050 0.000004072 25 6 -0.000056884 0.000036257 0.000025819 26 6 -0.000025165 -0.000009460 0.000004414 27 6 -0.000002717 0.000020178 0.000025905 28 6 0.000012570 -0.000012687 0.000007484 29 6 -0.000002383 0.000010142 -0.000005521 30 6 -0.000000424 -0.000010963 0.000013728 31 6 0.000001751 -0.000022718 0.000025177 32 1 0.000005408 -0.000006557 -0.000001344 33 1 0.000003890 0.000021633 0.000008501 34 1 0.000031910 -0.000025978 -0.000039889 35 1 -0.000017287 -0.000037323 0.000026519 36 1 0.000008816 0.000032680 -0.000003637 37 1 0.000017706 -0.000011422 0.000019335 38 1 -0.000003263 -0.000000449 -0.000002224 39 1 0.000002996 -0.000000221 -0.000001457 40 1 0.000014465 0.000014265 -0.000019542 41 1 0.000011210 -0.000008393 0.000012545 42 1 0.000002887 -0.000001756 0.000003901 43 1 0.000000450 -0.000002241 0.000002588 44 1 -0.000060992 0.000037897 -0.000045278 45 1 0.000006856 -0.000048561 -0.000008874 46 1 -0.000003701 0.000003674 -0.000000652 47 1 0.000003002 -0.000004686 0.000000610 48 1 -0.000004348 0.000005386 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221440 RMS 0.000037912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138750 RMS 0.000029732 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities 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= -8.02D-07 DEPred=-1.10D-06 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.8755D-01 8.4354D-02 Trust test= 7.30D-01 RLast= 2.81D-02 DXMaxT set to 1.12D-01 ITU= 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00068 0.00280 0.00387 0.00747 0.00977 Eigenvalues --- 0.01147 0.01208 0.01347 0.01546 0.01672 Eigenvalues --- 0.01755 0.01757 0.01790 0.01814 0.01843 Eigenvalues --- 0.02044 0.02048 0.02063 0.02124 0.02131 Eigenvalues --- 0.02172 0.02174 0.02175 0.02194 0.02208 Eigenvalues --- 0.02209 0.02217 0.02230 0.02235 0.02245 Eigenvalues --- 0.02255 0.02258 0.02274 0.02421 0.02475 Eigenvalues --- 0.02493 0.02774 0.03093 0.04488 0.04695 Eigenvalues --- 0.05055 0.05398 0.05521 0.05579 0.05668 Eigenvalues --- 0.06066 0.07069 0.08299 0.09577 0.12792 Eigenvalues --- 0.15919 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16010 0.16037 0.16292 0.17447 Eigenvalues --- 0.18189 0.19464 0.19921 0.22001 0.22400 Eigenvalues --- 0.22900 0.22961 0.23322 0.23512 0.23705 Eigenvalues --- 0.23979 0.23997 0.24661 0.24750 0.24996 Eigenvalues --- 0.24998 0.24999 0.25021 0.25116 0.25319 Eigenvalues --- 0.26196 0.27443 0.29426 0.29688 0.29867 Eigenvalues --- 0.30279 0.33055 0.34004 0.34426 0.34495 Eigenvalues --- 0.34535 0.34538 0.34649 0.35131 0.35293 Eigenvalues --- 0.35394 0.35396 0.35487 0.35528 0.35594 Eigenvalues --- 0.35678 0.35832 0.35900 0.36056 0.36526 Eigenvalues --- 0.37606 0.39903 0.41464 0.41689 0.42334 Eigenvalues --- 0.43074 0.43727 0.45083 0.45137 0.45926 Eigenvalues --- 0.46563 0.46708 0.46872 0.47196 0.47658 Eigenvalues --- 0.47777 0.48130 0.48570 0.49608 0.50910 Eigenvalues --- 0.52721 0.53196 0.54375 0.56578 0.57579 Eigenvalues --- 0.61172 0.63491 1.22352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.90162620D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.87382 1.17552 -0.54040 -0.62801 0.08861 RFO-DIIS coefs: 0.03045 0.00000 Iteration 1 RMS(Cart)= 0.00661566 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30110 -0.00000 0.00003 -0.00003 0.00000 3.30110 R2 3.23915 -0.00004 0.00015 -0.00016 -0.00001 3.23913 R3 2.57209 -0.00000 -0.00003 0.00000 -0.00003 2.57206 R4 2.53762 0.00000 -0.00001 0.00001 -0.00000 2.53762 R5 2.65574 0.00009 -0.00012 0.00012 -0.00000 2.65574 R6 1.83657 -0.00003 0.00008 -0.00004 0.00003 1.83660 R7 2.56764 0.00005 -0.00002 0.00005 0.00004 2.56767 R8 2.55498 0.00002 -0.00007 0.00003 -0.00004 2.55494 R9 2.72690 0.00001 -0.00011 0.00010 -0.00001 2.72689 R10 2.50535 -0.00003 0.00006 -0.00005 0.00001 2.50536 R11 2.56783 0.00003 -0.00002 -0.00000 -0.00002 2.56781 R12 2.49420 -0.00002 0.00007 -0.00004 0.00003 2.49423 R13 2.46679 -0.00004 0.00003 -0.00003 -0.00000 2.46679 R14 2.60470 -0.00001 -0.00000 0.00001 0.00001 2.60471 R15 2.20826 0.00000 -0.00000 0.00000 -0.00000 2.20826 R16 2.04290 0.00000 -0.00002 0.00002 -0.00000 2.04290 R17 2.04578 -0.00000 0.00001 -0.00001 -0.00000 2.04578 R18 2.93108 -0.00014 0.00036 -0.00029 0.00008 2.93115 R19 2.06573 0.00008 -0.00005 0.00007 0.00002 2.06575 R20 2.06485 0.00001 -0.00005 0.00002 -0.00003 2.06482 R21 2.95481 -0.00002 0.00021 -0.00023 -0.00003 2.95478 R22 2.87300 -0.00012 0.00020 -0.00025 -0.00005 2.87295 R23 2.88880 0.00002 0.00003 -0.00002 0.00001 2.88880 R24 2.83466 -0.00002 0.00018 -0.00012 0.00006 2.83472 R25 2.06903 -0.00001 -0.00002 0.00003 0.00001 2.06904 R26 2.06405 -0.00001 0.00001 -0.00001 0.00000 2.06405 R27 2.06493 0.00000 0.00000 0.00001 0.00001 2.06494 R28 2.06584 0.00000 0.00001 -0.00001 0.00001 2.06584 R29 2.59842 0.00003 -0.00006 0.00004 -0.00001 2.59841 R30 2.04179 -0.00001 0.00001 -0.00001 -0.00000 2.04178 R31 2.76598 -0.00003 0.00001 -0.00000 0.00001 2.76599 R32 2.69327 -0.00001 0.00001 -0.00001 0.00000 2.69327 R33 2.65161 0.00004 -0.00006 0.00007 0.00002 2.65162 R34 2.65058 -0.00005 0.00010 -0.00009 0.00001 2.65059 R35 2.61440 -0.00003 0.00002 -0.00003 -0.00001 2.61439 R36 2.05272 -0.00001 0.00002 -0.00002 -0.00001 2.05271 R37 2.65268 0.00002 -0.00002 0.00001 -0.00001 2.65268 R38 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R39 2.65017 -0.00001 0.00002 -0.00002 0.00000 2.65017 R40 2.61714 0.00000 -0.00004 0.00002 -0.00001 2.61713 R41 2.05040 0.00000 -0.00000 0.00001 0.00000 2.05040 R42 2.04958 0.00002 -0.00006 0.00004 -0.00002 2.04956 R43 2.63743 -0.00003 0.00007 -0.00007 -0.00000 2.63743 R44 2.63847 -0.00008 0.00008 -0.00010 -0.00001 2.63845 R45 2.62124 -0.00002 0.00003 -0.00002 0.00000 2.62125 R46 2.04586 0.00002 -0.00002 0.00004 0.00002 2.04588 R47 2.62165 0.00002 -0.00001 0.00002 0.00001 2.62165 R48 2.62819 0.00002 -0.00001 0.00003 0.00002 2.62820 R49 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R50 2.61790 -0.00001 0.00001 -0.00001 -0.00000 2.61790 R51 2.04887 -0.00000 -0.00001 0.00000 -0.00000 2.04887 A1 1.55813 -0.00000 0.00007 -0.00005 0.00002 1.55815 A2 1.86314 0.00008 -0.00060 0.00045 -0.00016 1.86299 A3 1.91419 0.00002 -0.00003 0.00003 0.00000 1.91420 A4 2.09425 -0.00001 -0.00030 0.00000 -0.00030 2.09395 A5 2.26962 -0.00001 0.00019 -0.00000 0.00019 2.26981 A6 1.77318 -0.00001 0.00003 -0.00001 0.00001 1.77319 A7 1.77877 0.00004 -0.00004 0.00008 0.00004 1.77881 A8 1.95777 -0.00004 0.00033 -0.00024 0.00009 1.95785 A9 2.02567 -0.00001 -0.00001 -0.00002 -0.00004 2.02563 A10 2.11297 0.00000 -0.00001 0.00002 0.00001 2.11298 A11 2.14452 0.00001 0.00002 0.00000 0.00003 2.14455 A12 1.93284 -0.00004 0.00005 -0.00008 -0.00003 1.93282 A13 2.14035 0.00003 -0.00009 0.00014 0.00004 2.14039 A14 2.20997 0.00000 0.00004 -0.00006 -0.00002 2.20995 A15 1.95369 0.00011 -0.00076 0.00052 -0.00024 1.95344 A16 1.90967 -0.00003 0.00013 0.00012 0.00025 1.90993 A17 1.85601 -0.00001 0.00004 -0.00013 -0.00009 1.85592 A18 1.92863 -0.00003 -0.00008 0.00006 -0.00002 1.92861 A19 1.91945 -0.00007 0.00073 -0.00064 0.00008 1.91953 A20 1.89420 0.00004 -0.00003 0.00005 0.00003 1.89423 A21 1.91946 0.00005 0.00017 -0.00002 0.00015 1.91961 A22 1.92603 0.00002 -0.00013 0.00017 0.00004 1.92607 A23 1.86117 -0.00005 0.00009 -0.00017 -0.00008 1.86109 A24 1.91557 -0.00007 0.00032 -0.00030 0.00003 1.91559 A25 1.90790 -0.00003 -0.00054 0.00023 -0.00031 1.90759 A26 1.93303 0.00009 0.00007 0.00010 0.00017 1.93321 A27 1.93427 0.00004 -0.00014 0.00013 -0.00001 1.93426 A28 1.93113 -0.00001 0.00020 -0.00012 0.00009 1.93122 A29 1.88358 0.00002 -0.00025 0.00035 0.00010 1.88368 A30 1.92366 -0.00004 0.00033 -0.00036 -0.00003 1.92363 A31 1.90521 -0.00001 -0.00012 0.00005 -0.00008 1.90513 A32 1.88470 0.00000 -0.00003 -0.00004 -0.00008 1.88463 A33 1.92023 0.00000 -0.00004 0.00002 -0.00002 1.92021 A34 1.93722 0.00000 -0.00001 0.00004 0.00003 1.93725 A35 1.93110 -0.00001 0.00009 -0.00012 -0.00003 1.93107 A36 1.89632 -0.00000 0.00005 -0.00002 0.00004 1.89636 A37 1.88881 0.00001 -0.00003 0.00004 0.00002 1.88883 A38 1.88896 0.00000 -0.00007 0.00004 -0.00003 1.88893 A39 1.98520 0.00003 -0.00025 0.00019 -0.00007 1.98513 A40 2.12959 -0.00012 0.00041 -0.00047 -0.00006 2.12953 A41 2.16837 0.00009 -0.00016 0.00029 0.00013 2.16850 A42 1.93309 -0.00002 0.00004 -0.00001 0.00003 1.93312 A43 2.10525 0.00000 -0.00007 -0.00004 -0.00011 2.10514 A44 2.24467 0.00002 0.00004 0.00005 0.00009 2.24476 A45 1.99056 0.00002 -0.00019 0.00012 -0.00007 1.99049 A46 2.08746 -0.00001 -0.00017 0.00014 -0.00002 2.08744 A47 2.20515 -0.00002 0.00036 -0.00027 0.00010 2.20524 A48 2.11671 0.00006 -0.00009 0.00007 -0.00001 2.11670 A49 2.09728 -0.00006 0.00011 -0.00004 0.00007 2.09734 A50 2.06920 0.00000 -0.00002 -0.00003 -0.00005 2.06915 A51 2.11218 -0.00000 0.00001 0.00003 0.00004 2.11222 A52 2.09374 0.00003 -0.00007 0.00009 0.00002 2.09376 A53 2.07719 -0.00003 0.00005 -0.00012 -0.00006 2.07713 A54 2.09433 -0.00000 -0.00000 -0.00001 -0.00001 2.09432 A55 2.10283 -0.00000 -0.00001 0.00001 -0.00000 2.10283 A56 2.08601 0.00000 0.00001 -0.00000 0.00001 2.08602 A57 2.09741 0.00000 -0.00001 0.00002 0.00001 2.09742 A58 2.10122 0.00000 -0.00000 0.00001 0.00001 2.10122 A59 2.08456 -0.00001 0.00001 -0.00003 -0.00002 2.08455 A60 2.09616 0.00000 -0.00001 0.00003 0.00002 2.09618 A61 2.08606 -0.00000 0.00005 -0.00004 0.00001 2.08606 A62 2.10097 -0.00000 -0.00004 0.00001 -0.00003 2.10094 A63 2.10992 0.00001 0.00001 0.00001 0.00002 2.10994 A64 2.07771 0.00000 0.00006 0.00000 0.00006 2.07777 A65 2.09554 -0.00001 -0.00007 -0.00001 -0.00008 2.09546 A66 2.10250 -0.00003 0.00014 -0.00017 -0.00003 2.10247 A67 2.13636 -0.00002 -0.00007 0.00006 -0.00001 2.13635 A68 2.04351 0.00005 -0.00008 0.00011 0.00003 2.04354 A69 2.09396 -0.00001 0.00001 -0.00002 -0.00001 2.09395 A70 2.08620 0.00000 0.00002 -0.00004 -0.00002 2.08618 A71 2.10291 0.00001 -0.00003 0.00005 0.00003 2.10294 A72 2.07295 0.00001 -0.00002 0.00003 0.00000 2.07295 A73 2.07499 0.00001 -0.00000 0.00001 0.00001 2.07500 A74 2.13524 -0.00002 0.00003 -0.00004 -0.00001 2.13523 A75 2.06462 0.00000 -0.00001 0.00001 0.00001 2.06463 A76 2.09639 -0.00001 0.00003 -0.00003 0.00000 2.09639 A77 2.12217 0.00000 -0.00002 0.00002 -0.00001 2.12216 A78 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12248 0.00000 0.00003 -0.00001 0.00002 2.12250 A80 2.07988 -0.00000 -0.00003 0.00001 -0.00002 2.07986 A81 2.08300 -0.00002 -0.00001 -0.00002 -0.00002 2.08298 A82 2.05190 0.00004 -0.00004 0.00008 0.00004 2.05194 A83 2.14821 -0.00002 0.00005 -0.00007 -0.00002 2.14819 A84 3.13938 0.00002 0.00013 0.00016 0.00028 3.13966 A85 3.14411 -0.00000 -0.00001 0.00001 0.00000 3.14412 D1 -0.00057 -0.00000 -0.00072 0.00080 0.00007 -0.00049 D2 3.13375 0.00001 -0.00133 0.00097 -0.00036 3.13339 D3 0.00491 0.00002 0.00055 -0.00051 0.00004 0.00495 D4 -3.11835 -0.00002 0.00034 -0.00075 -0.00041 -3.11876 D5 1.11763 0.00001 -0.00258 0.00076 -0.00183 1.11581 D6 -0.99817 0.00006 -0.00301 0.00103 -0.00198 -1.00015 D7 -3.09873 -0.00003 -0.00308 0.00092 -0.00216 -3.10090 D8 0.01309 0.00000 -0.00003 0.00029 0.00026 0.01335 D9 3.05665 0.00000 -0.00135 0.00063 -0.00073 3.05592 D10 -0.01615 -0.00001 -0.00010 -0.00020 -0.00031 -0.01646 D11 3.13249 0.00001 -0.00058 0.00048 -0.00009 3.13239 D12 -3.04679 -0.00001 0.00143 -0.00058 0.00085 -3.04594 D13 0.10184 0.00001 0.00096 0.00010 0.00107 0.10291 D14 -1.59254 0.00002 -0.00132 0.00084 -0.00048 -1.59302 D15 2.54665 0.00001 -0.00079 0.00033 -0.00046 2.54619 D16 0.50405 -0.00001 -0.00084 0.00027 -0.00057 0.50348 D17 1.42839 0.00002 -0.00297 0.00126 -0.00172 1.42667 D18 -0.71561 0.00001 -0.00244 0.00074 -0.00170 -0.71731 D19 -2.75821 -0.00001 -0.00250 0.00069 -0.00181 -2.76002 D20 -0.00650 0.00000 0.00015 -0.00030 -0.00015 -0.00664 D21 3.12719 0.00001 -0.00024 0.00013 -0.00011 3.12708 D22 -0.00268 -0.00001 -0.00021 0.00019 -0.00003 -0.00270 D23 -3.13620 -0.00001 0.00019 -0.00025 -0.00007 -3.13627 D24 0.01111 0.00001 0.00018 0.00002 0.00020 0.01131 D25 -3.13787 -0.00001 0.00067 -0.00070 -0.00003 -3.13789 D26 -0.00397 -0.00001 0.00068 -0.00085 -0.00017 -0.00414 D27 -3.13810 -0.00003 0.00131 -0.00102 0.00028 -3.13782 D28 0.00795 0.00002 -0.00025 0.00044 0.00020 0.00815 D29 -3.14001 0.00001 0.00044 0.00008 0.00052 -3.13949 D30 0.89151 -0.00003 -0.00297 -0.00003 -0.00300 0.88851 D31 3.01357 -0.00002 -0.00282 -0.00002 -0.00284 3.01073 D32 -1.14630 0.00003 -0.00287 0.00006 -0.00281 -1.14910 D33 3.02471 -0.00001 -0.00339 0.00053 -0.00286 3.02185 D34 -1.13642 0.00000 -0.00324 0.00054 -0.00270 -1.13912 D35 0.98691 0.00004 -0.00329 0.00062 -0.00267 0.98424 D36 -1.16762 -0.00003 -0.00302 0.00023 -0.00279 -1.17041 D37 0.95444 -0.00002 -0.00286 0.00023 -0.00263 0.95181 D38 3.07777 0.00002 -0.00291 0.00031 -0.00260 3.07517 D39 -1.00403 0.00002 -0.00019 0.00018 -0.00001 -1.00403 D40 1.13535 -0.00001 0.00027 -0.00026 0.00001 1.13536 D41 -3.08929 0.00000 0.00020 -0.00017 0.00003 -3.08926 D42 -3.12214 -0.00000 -0.00053 0.00029 -0.00023 -3.12238 D43 -0.98277 -0.00003 -0.00007 -0.00015 -0.00022 -0.98299 D44 1.07578 -0.00002 -0.00014 -0.00006 -0.00020 1.07558 D45 1.05284 0.00003 -0.00011 0.00013 0.00003 1.05286 D46 -3.09098 -0.00000 0.00035 -0.00031 0.00004 -3.09093 D47 -1.03243 0.00001 0.00028 -0.00022 0.00006 -1.03236 D48 -0.04728 0.00004 0.00105 0.00026 0.00131 -0.04596 D49 3.13894 0.00006 0.00140 0.00032 0.00172 3.14067 D50 2.02710 0.00005 0.00102 0.00026 0.00128 2.02838 D51 -1.06986 0.00007 0.00137 0.00032 0.00169 -1.06817 D52 -2.14333 -0.00001 0.00111 0.00011 0.00122 -2.14211 D53 1.04289 0.00002 0.00146 0.00017 0.00163 1.04451 D54 1.01016 -0.00002 0.00063 -0.00060 0.00004 1.01019 D55 3.10966 -0.00002 0.00067 -0.00058 0.00009 3.10975 D56 -1.07608 -0.00002 0.00063 -0.00059 0.00005 -1.07603 D57 -1.13355 -0.00000 0.00025 -0.00029 -0.00005 -1.13360 D58 0.96595 -0.00000 0.00028 -0.00028 0.00000 0.96596 D59 3.06340 -0.00001 0.00025 -0.00028 -0.00003 3.06336 D60 3.08239 0.00002 0.00017 -0.00006 0.00011 3.08249 D61 -1.10130 0.00002 0.00021 -0.00005 0.00016 -1.10114 D62 0.99615 0.00002 0.00017 -0.00005 0.00012 0.99627 D63 2.34557 0.00001 0.00354 0.00087 0.00440 2.34998 D64 -0.80408 0.00003 0.00286 0.00106 0.00392 -0.80015 D65 -1.79207 0.00002 0.00372 0.00071 0.00443 -1.78764 D66 1.34147 0.00005 0.00305 0.00090 0.00395 1.34542 D67 0.28771 -0.00001 0.00374 0.00053 0.00427 0.29199 D68 -2.86194 0.00001 0.00307 0.00072 0.00379 -2.85814 D69 -0.00826 -0.00003 -0.00030 0.00016 -0.00014 -0.00840 D70 3.14020 -0.00002 -0.00104 0.00055 -0.00048 3.13972 D71 3.11314 0.00001 -0.00007 0.00042 0.00035 3.11349 D72 -0.02158 0.00002 -0.00080 0.00081 0.00001 -0.02157 D73 2.99765 0.00002 0.00228 0.00067 0.00295 3.00060 D74 -0.14523 0.00003 0.00253 0.00060 0.00313 -0.14210 D75 -0.15116 0.00001 0.00305 0.00026 0.00331 -0.14785 D76 2.98914 0.00002 0.00330 0.00019 0.00349 2.99263 D77 3.13431 -0.00000 0.00059 -0.00029 0.00030 3.13461 D78 -0.02081 0.00000 0.00074 -0.00021 0.00053 -0.02028 D79 -0.00601 -0.00001 0.00034 -0.00022 0.00013 -0.00589 D80 3.12206 -0.00000 0.00049 -0.00014 0.00035 3.12241 D81 -3.13605 0.00000 -0.00062 0.00030 -0.00031 -3.13637 D82 -0.00006 0.00000 -0.00046 0.00027 -0.00019 -0.00025 D83 0.00428 0.00001 -0.00037 0.00023 -0.00014 0.00414 D84 3.14027 0.00001 -0.00021 0.00019 -0.00002 3.14026 D85 0.00316 0.00000 -0.00009 0.00008 -0.00001 0.00315 D86 3.13873 0.00000 0.00001 0.00004 0.00005 3.13878 D87 -3.12503 0.00000 -0.00024 -0.00000 -0.00024 -3.12527 D88 0.01054 -0.00000 -0.00014 -0.00004 -0.00018 0.01037 D89 -3.14130 -0.00000 0.00001 -0.00010 -0.00008 -3.14138 D90 0.00150 0.00000 -0.00015 0.00005 -0.00009 0.00141 D91 0.00626 -0.00000 -0.00008 -0.00006 -0.00014 0.00611 D92 -3.13413 0.00000 -0.00024 0.00009 -0.00015 -3.13428 D93 3.13959 0.00000 -0.00004 0.00011 0.00007 3.13967 D94 -0.00105 0.00000 -0.00009 0.00008 -0.00002 -0.00107 D95 -0.00321 -0.00000 0.00012 -0.00004 0.00008 -0.00313 D96 3.13933 -0.00000 0.00007 -0.00008 -0.00001 3.13932 D97 0.00027 -0.00000 0.00014 -0.00010 0.00004 0.00031 D98 -3.13566 -0.00001 -0.00002 -0.00007 -0.00009 -3.13575 D99 3.14091 -0.00000 0.00019 -0.00007 0.00013 3.14104 D100 0.00498 -0.00000 0.00003 -0.00003 0.00000 0.00498 D101 -3.09855 0.00000 0.00028 -0.00008 0.00019 -3.09836 D102 0.02713 0.00001 0.00034 -0.00011 0.00023 0.02736 D103 0.00072 -0.00002 -0.00006 -0.00014 -0.00019 0.00053 D104 3.12640 -0.00001 0.00001 -0.00016 -0.00015 3.12625 D105 -0.03173 0.00003 -0.00052 0.00047 -0.00005 -0.03178 D106 3.09628 -0.00001 -0.00039 0.00011 -0.00028 3.09600 D107 -3.13012 0.00006 -0.00018 0.00053 0.00035 -3.12977 D108 -0.00211 0.00002 -0.00005 0.00017 0.00012 -0.00199 D109 3.14082 0.00000 0.00006 0.00002 0.00007 3.14089 D110 0.00136 0.00001 0.00010 0.00004 0.00014 0.00150 D111 0.01529 -0.00000 -0.00001 0.00004 0.00003 0.01532 D112 -3.12416 0.00000 0.00003 0.00006 0.00010 -3.12406 D113 -3.14155 0.00001 0.00001 0.00006 0.00007 -3.14148 D114 -0.00178 -0.00000 -0.00005 0.00003 -0.00002 -0.00180 D115 -0.00210 0.00001 -0.00003 0.00004 0.00001 -0.00209 D116 3.13767 -0.00000 -0.00009 0.00001 -0.00008 3.13759 D117 0.00073 -0.00001 -0.00007 -0.00002 -0.00009 0.00064 D118 3.14099 -0.00002 0.00000 -0.00014 -0.00013 3.14086 D119 -3.13902 0.00000 -0.00001 0.00002 0.00000 -3.13901 D120 0.00124 -0.00001 0.00007 -0.00010 -0.00004 0.00121 D121 3.12963 -0.00004 0.00025 -0.00045 -0.00020 3.12943 D122 0.00139 -0.00000 0.00012 -0.00009 0.00003 0.00142 D123 -0.01066 -0.00003 0.00017 -0.00033 -0.00016 -0.01082 D124 -3.13890 0.00001 0.00004 0.00002 0.00007 -3.13884 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.036494 0.000006 NO RMS Displacement 0.006616 0.000004 NO Predicted change in Energy=-8.699144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975135 7.950338 6.660785 2 9 0 -2.063898 10.797477 2.883551 3 9 0 2.306460 9.583760 -0.098676 4 8 0 1.086349 8.377834 4.366670 5 7 0 1.160881 11.094926 5.090886 6 7 0 2.158209 10.771421 5.955116 7 7 0 2.845364 12.373600 4.489581 8 7 0 -0.484166 7.354937 6.481573 9 7 0 3.745833 4.337366 12.076049 10 6 0 3.133818 11.571349 5.547693 11 6 0 1.596673 12.037531 4.225138 12 6 0 -0.082367 10.362897 5.118102 13 6 0 -0.064159 9.154201 4.146180 14 6 0 -1.351022 8.290413 4.352843 15 6 0 -1.345129 7.075796 3.424641 16 6 0 -1.468741 7.850095 5.781993 17 6 0 -2.194427 7.281336 8.032276 18 6 0 -0.869484 7.029519 7.764342 19 6 0 2.962267 4.799390 11.342503 20 6 0 0.110658 6.462443 8.691788 21 6 0 -0.194059 6.274254 10.048491 22 6 0 0.733615 5.730184 10.918786 23 6 0 2.003798 5.360453 10.449312 24 6 0 2.320360 5.549402 9.096225 25 6 0 1.383629 6.093001 8.233060 26 6 0 0.020630 9.661235 2.715431 27 6 0 1.133859 9.369027 1.925989 28 6 0 1.224361 9.879564 0.639436 29 6 0 0.238419 10.686263 0.090067 30 6 0 -0.876886 10.984898 0.865436 31 6 0 -0.964999 10.472084 2.149340 32 1 0 4.094022 11.577756 6.044335 33 1 0 0.971759 12.441803 3.438993 34 1 0 1.015505 8.022171 5.268363 35 1 0 -2.218318 8.916646 4.119574 36 1 0 -2.745294 7.095819 8.943064 37 1 0 -1.166707 6.568873 10.432015 38 1 0 0.489607 5.590932 11.966796 39 1 0 3.302473 5.266080 8.732276 40 1 0 1.627281 6.233804 7.185623 41 1 0 1.928786 8.755506 2.330685 42 1 0 0.347965 11.068772 -0.918115 43 1 0 -1.678932 11.610504 0.490127 44 1 0 -0.907118 11.037714 4.874431 45 1 0 -0.211137 10.013956 6.145504 46 1 0 -0.452844 6.472069 3.604486 47 1 0 -2.227642 6.452848 3.589380 48 1 0 -1.339477 7.390760 2.377813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817058 0.000000 3 F 8.732332 5.428334 0.000000 4 O 4.684162 4.240091 4.783539 0.000000 5 N 5.427674 3.919184 5.525173 2.812940 0.000000 6 N 5.899805 5.221243 6.170974 3.066155 1.358754 7 N 7.626112 5.400403 5.396825 4.367538 2.198649 8 N 2.567401 5.224213 7.486983 2.825889 4.315983 9 N 9.356819 12.648638 13.334931 9.101251 10.056793 10 C 7.188185 5.891755 6.042889 3.973094 2.080416 11 C 6.598405 4.091133 5.021967 3.697816 1.352013 12 C 4.070433 3.018036 5.790364 2.423019 1.443008 13 C 4.030670 2.879852 4.880897 1.405358 2.481856 14 C 2.842532 2.992053 5.904739 2.438978 3.836620 15 C 3.727515 3.828879 5.660190 2.914585 5.020943 16 C 1.746867 4.176391 7.200001 2.968187 4.233376 17 C 1.714076 6.236157 9.574525 5.040086 5.869696 18 C 2.549414 6.280625 8.856513 4.145770 5.272312 19 C 8.191441 11.523596 12.418570 8.061426 9.053258 20 C 3.982578 7.566825 9.583133 4.829839 5.960651 21 C 4.692568 8.677109 10.962227 6.192543 7.046459 22 C 6.067494 9.902956 11.777452 7.075641 7.932681 23 C 6.771279 10.166028 11.366089 6.851630 7.893505 24 C 6.303818 9.239120 10.041038 5.647256 6.938297 25 C 4.992051 7.914214 9.080465 4.500868 5.911187 26 C 5.240953 2.380035 3.626323 2.347225 2.999738 27 C 6.427659 3.630847 2.349547 2.634700 3.605001 28 C 7.590410 4.085495 1.342850 4.020760 4.614818 29 C 7.809389 3.621683 2.351155 4.933271 5.101582 30 C 6.870027 2.348810 3.609209 4.786409 4.692444 31 C 5.545537 1.361075 4.067572 3.675658 3.682389 32 H 7.969388 6.965584 6.701342 4.701080 3.121779 33 H 6.791994 3.496790 4.739719 4.170079 2.139766 34 H 4.227199 4.782507 5.736744 0.971887 3.081307 35 H 2.822104 2.255909 6.221920 3.357410 4.136102 36 H 2.447821 7.133321 10.651908 6.104788 6.788986 37 H 4.404661 8.698584 11.491209 6.718409 7.377702 38 H 6.762026 10.776541 12.838195 8.116948 8.833046 39 H 7.134752 9.674807 9.880290 5.801098 7.198721 40 H 4.940059 7.277345 8.046397 3.582732 5.313752 41 H 6.591396 4.518499 2.594309 2.235525 3.698821 42 H 8.843492 4.510360 2.590838 5.976229 6.063795 43 H 7.290678 2.556891 4.509737 5.755391 5.431146 44 H 4.123062 2.315050 6.096955 3.362543 2.080084 45 H 3.487653 3.832358 6.746344 2.743104 2.040379 46 H 4.229444 4.671659 5.568643 2.565537 5.117060 47 H 3.497821 4.404635 6.630419 3.910536 5.940160 48 H 4.618696 3.519414 4.922916 3.288540 5.228135 6 7 8 9 10 6 N 0.000000 7 N 2.277489 0.000000 8 N 4.351054 6.343562 0.000000 9 N 9.021276 11.088120 7.635233 0.000000 10 C 1.325779 1.358828 5.633832 9.763427 0.000000 11 C 2.216119 1.319887 5.598936 11.204831 2.080696 12 C 2.426451 3.606878 3.326909 9.968710 3.462477 13 C 3.290375 4.352905 2.977888 10.029993 4.246634 14 C 4.586652 5.856685 2.481541 10.062426 5.683836 15 C 5.686328 6.838205 3.188104 10.404987 6.691659 16 C 4.660352 6.383097 1.305367 8.896414 5.923358 17 C 5.953212 7.992580 2.309782 7.765678 7.277881 18 C 5.142184 7.285833 1.378355 6.865833 6.447338 19 C 8.083044 10.214934 6.483623 1.168559 8.914521 20 C 5.499921 7.751061 2.456708 5.402191 6.717570 21 C 6.520230 8.794407 3.738308 4.835832 7.706566 22 C 7.216755 9.483098 4.879720 3.514635 8.290285 23 C 7.035639 9.241800 5.090274 2.593774 7.992374 24 C 6.096092 8.250241 4.238127 3.518573 7.036877 25 C 5.260857 7.456288 2.854619 4.840540 6.347177 26 C 4.036993 4.299262 4.444958 11.394818 4.621924 27 C 4.387467 4.304499 5.237166 11.625994 4.686874 28 C 5.470278 4.865334 6.589641 12.956462 5.531650 29 C 6.171844 5.385071 7.243702 14.009790 6.241185 30 C 5.929774 5.377552 6.698644 13.828849 6.192996 31 C 4.932339 4.859152 5.358736 12.584366 5.436679 32 H 2.098930 2.147039 6.243651 9.430061 1.081058 33 H 3.244799 2.149135 6.103542 12.164544 3.143057 34 H 3.055450 4.784330 2.041101 8.208354 4.142696 35 H 5.095429 6.142338 3.320430 10.947438 6.142665 36 H 6.817788 8.885041 3.352429 7.717473 8.131597 37 H 6.982772 9.225188 4.085310 5.640525 8.208281 38 H 8.109377 10.366433 5.843597 3.490899 9.163085 39 H 6.271422 8.290130 4.875205 3.498556 7.065864 40 H 4.731384 6.815385 2.492154 5.656943 5.782893 41 H 4.153679 4.311792 5.001380 10.853283 4.441871 42 H 7.113839 6.097766 8.321081 15.023503 7.058345 43 H 6.730069 6.086641 7.445451 14.715985 6.981624 44 H 3.261139 4.001728 4.040376 10.881540 4.131248 45 H 2.494755 4.201452 2.694044 9.113323 3.737856 46 H 5.552251 6.818331 3.009662 9.692948 6.530149 47 H 6.594124 7.848634 3.495461 10.591563 7.666765 48 H 6.038193 6.841136 4.192097 11.368349 6.894623 11 12 13 14 15 11 C 0.000000 12 C 2.533961 0.000000 13 C 3.328392 1.551099 0.000000 14 C 4.769288 2.547606 1.563603 0.000000 15 C 5.823556 3.907353 2.545834 1.528689 0.000000 16 C 5.418042 2.945668 2.519807 1.500069 2.484337 17 C 7.175524 4.738062 4.811175 3.907403 4.689761 18 C 6.609696 4.328227 4.272460 3.668795 4.365935 19 C 10.242677 8.886258 8.939279 8.924520 9.296679 20 C 7.296631 5.293585 5.285705 4.929952 5.498942 21 C 8.386509 6.406108 6.568732 6.151737 6.770733 22 C 9.237555 7.468320 7.630762 7.349292 7.892659 23 C 9.137258 7.602522 7.641887 7.550259 7.968922 24 C 8.145369 6.690911 6.571412 6.594835 6.923334 25 C 7.172606 5.484900 5.307506 5.230967 5.615416 26 C 3.226439 2.505147 1.520301 2.538050 3.008782 27 C 3.552632 3.557607 2.531925 3.636985 3.694624 28 C 4.201511 4.690373 3.805745 4.790344 4.713890 29 C 4.557367 5.048624 4.346358 5.141759 5.163573 30 C 4.302804 4.370733 3.843860 4.432500 4.695727 31 C 3.649893 3.099114 2.556501 3.124760 3.647693 32 H 3.123720 4.447023 5.173691 6.581509 7.530923 33 H 1.082578 2.872705 3.518745 4.844014 5.844844 34 H 4.189176 2.589768 1.925217 2.551584 3.141263 35 H 4.930033 2.766042 2.167381 1.094890 2.152701 36 H 8.095186 5.691689 5.868178 4.943802 5.693317 37 H 8.721687 6.618768 6.885583 6.320918 7.027951 38 H 10.134965 8.366805 8.611944 8.285372 8.862251 39 H 8.311234 7.106120 6.890862 7.069727 7.283287 40 H 6.515264 4.924119 4.541795 4.596148 4.867151 41 H 3.804069 3.794487 2.725218 3.881053 3.838839 42 H 5.380596 6.092566 5.429780 6.195873 6.137585 43 H 4.986205 5.052098 4.691230 5.104029 5.411689 44 H 2.773119 1.093146 2.188275 2.831389 4.241525 45 H 3.324280 1.092656 2.181302 2.735612 4.161949 46 H 5.963229 4.191280 2.763755 2.161744 1.092246 47 H 6.798401 4.714624 3.505423 2.174393 1.092718 48 H 5.798798 4.233569 2.804154 2.170312 1.093198 16 17 18 19 20 16 C 0.000000 17 C 2.431847 0.000000 18 C 2.227591 1.375018 0.000000 19 C 7.736919 6.611290 5.697283 0.000000 20 C 3.589845 2.533567 1.463698 4.233640 0.000000 21 C 4.723462 3.013438 2.498792 3.716461 1.403178 22 C 5.977544 4.394478 3.769445 2.452102 2.425654 23 C 6.327773 5.211233 4.272072 1.425218 2.808425 24 C 5.534854 4.951250 3.760287 2.453636 2.424870 25 C 4.151039 3.775572 2.484609 3.719431 1.402631 26 C 3.860344 6.232113 5.762788 10.330399 6.779176 27 C 4.893818 7.261039 6.600988 10.625224 7.434461 28 C 6.149589 8.549444 7.954321 11.974312 8.818018 29 C 6.584548 8.977247 8.572848 12.988147 9.583663 30 C 5.860871 8.174098 7.952356 12.758077 9.092834 31 C 4.508298 6.804506 6.587004 11.494221 7.748412 32 H 6.701388 7.871196 6.948472 8.677425 7.003044 33 H 5.703462 7.599566 7.168796 11.172917 8.005380 34 H 2.542618 4.300200 3.281532 7.146425 3.869282 35 H 2.112589 4.240760 4.320293 9.795967 5.687916 36 H 3.491545 1.080465 2.216404 6.603571 2.936115 37 H 4.832749 2.706023 2.723420 4.583502 2.161337 38 H 6.869551 5.053905 4.645135 2.670268 3.410104 39 H 6.176228 5.896369 4.631613 2.673355 3.408901 40 H 3.764031 4.052110 2.683638 4.595583 2.149641 41 H 4.926915 7.189034 6.350903 9.896050 7.001954 42 H 7.651912 10.045792 9.653124 14.016508 10.659495 43 H 6.495283 8.711570 8.634514 13.627402 9.847458 44 H 3.361547 5.073413 4.941520 9.783904 6.044931 45 H 2.529032 3.867889 3.458456 8.016919 4.381822 46 H 2.769935 4.826319 4.217670 8.621935 5.118425 47 H 2.708465 4.519604 4.428030 9.475231 5.612692 48 H 3.437461 5.719778 5.419048 10.275498 6.544535 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 2.413766 1.403735 0.000000 24 C 2.784694 2.423256 1.402411 0.000000 25 C 2.412000 2.786984 2.415163 1.384925 0.000000 26 C 8.080316 9.124502 9.068770 7.931611 6.710759 27 C 8.792953 9.709365 9.458990 8.210335 7.111531 28 C 10.175485 11.096091 10.828830 9.563932 8.486846 29 C 10.900600 11.919275 11.781120 10.575099 9.419018 30 C 10.343351 11.457555 11.479695 10.368842 9.128114 31 C 8.978458 10.113065 10.189802 9.126094 7.855194 32 H 7.908732 8.321461 7.901121 6.985769 6.497637 33 H 9.115002 10.052355 10.017744 9.018215 7.966179 34 H 5.231433 6.104093 5.907936 4.740228 3.556212 35 H 6.799405 8.068254 8.398712 7.530271 6.153679 36 H 2.899266 4.227440 5.275809 5.298652 4.307872 37 H 1.086249 2.133441 3.393034 3.870826 3.400893 38 H 2.148074 1.085014 2.156074 3.404932 3.871968 39 H 3.869699 3.405180 2.154919 1.085024 2.148250 40 H 3.393365 3.871534 3.399437 2.144566 1.084581 41 H 8.380192 9.183490 8.800234 7.496997 6.498012 42 H 11.981137 12.990823 12.827513 11.603482 10.467803 43 H 11.047296 12.212923 12.321161 11.260383 9.988751 44 H 7.068939 8.209513 8.472545 7.639485 6.401414 45 H 5.405458 6.482860 6.714446 5.920091 4.719646 46 H 6.452233 7.446950 7.356795 6.221027 4.993999 47 H 6.774029 7.937977 8.133700 7.199019 5.893601 48 H 7.835679 8.944464 8.969322 7.869057 6.586607 26 27 28 29 30 26 C 0.000000 27 C 1.395666 0.000000 28 C 2.409646 1.387104 0.000000 29 C 2.826774 2.430543 1.387319 0.000000 30 C 2.445424 2.789070 2.384970 1.390786 0.000000 31 C 1.396209 2.381560 2.724737 2.394722 1.385334 32 H 5.598854 5.531891 6.350727 7.149388 7.202944 33 H 3.026507 3.428908 3.803472 3.851625 3.487586 34 H 3.192768 3.605480 4.992043 5.875032 5.634240 35 H 2.745709 4.031570 4.989050 5.040242 4.082465 36 H 7.281147 8.333945 9.615490 10.008466 9.157726 37 H 8.397508 9.245861 10.610019 11.219767 10.540622 38 H 10.118056 10.747412 12.134304 12.926028 12.417824 39 H 8.141886 8.237876 9.544467 10.651507 10.585797 40 H 5.857579 6.143032 7.503764 8.491187 8.293884 41 H 2.146959 1.082633 2.149429 3.406690 3.871555 42 H 3.910367 3.405245 2.146684 1.083856 2.165260 43 H 3.411765 3.872689 3.383424 2.165757 1.084213 44 H 2.723360 3.955176 4.880543 4.932131 4.009457 45 H 3.455941 4.475406 5.691705 6.109208 5.409720 46 H 3.344454 3.705043 4.818253 5.530680 5.296020 47 H 4.014008 4.750859 5.688663 6.020669 5.457462 48 H 2.668133 3.199231 3.973584 4.310903 3.926716 31 32 33 34 35 31 C 0.000000 32 H 6.479752 0.000000 33 H 3.048611 4.157272 0.000000 34 H 4.433145 4.766716 4.783477 0.000000 35 H 2.805712 7.115606 4.802761 3.546465 0.000000 36 H 7.792516 8.675634 8.525892 5.339023 5.182583 37 H 9.158518 8.486219 9.379057 5.791151 6.816512 38 H 11.060017 9.160208 10.949444 7.145383 8.942713 39 H 9.415352 6.905710 9.216403 4.982465 8.067391 40 H 7.074396 5.995429 7.280536 2.692288 5.602404 41 H 3.369498 5.142425 3.966489 3.162564 4.519354 42 H 3.389571 7.922608 4.610718 6.928196 6.049444 43 H 2.135109 8.011073 4.051300 6.554972 4.552000 44 H 2.783775 5.164467 2.749933 3.597938 2.605376 45 H 4.092373 4.581495 3.823465 2.498247 3.055693 46 H 4.287175 7.259125 6.139593 2.706909 3.059113 47 H 4.452218 8.500289 6.791640 3.974891 2.520217 48 H 3.112393 7.777996 5.655170 3.781520 2.476776 36 37 38 39 40 36 H 0.000000 37 H 2.233066 0.000000 38 H 4.676775 2.460751 0.000000 39 H 6.322015 4.955800 4.298822 0.000000 40 H 4.790729 4.296243 4.956531 2.476872 0.000000 41 H 8.265902 8.943992 10.244042 7.419129 5.479079 42 H 11.072283 12.303202 14.001705 11.641753 9.522822 43 H 9.642181 11.158923 13.139701 11.532525 9.201610 44 H 5.955770 7.136152 9.050962 8.118829 5.902740 45 H 4.771145 5.581746 7.344496 6.448192 4.330263 46 H 5.843356 6.865430 8.461256 6.469239 4.148282 47 H 5.416946 6.925366 8.849149 7.644604 5.276493 48 H 6.720553 8.097871 9.926405 8.151145 5.766735 41 42 43 44 45 41 H 0.000000 42 H 4.290093 0.000000 43 H 4.955229 2.526842 0.000000 44 H 4.440886 5.927039 4.488419 0.000000 45 H 4.551463 7.163794 6.056953 1.774288 0.000000 46 H 3.536780 6.498068 6.132376 4.760697 4.365795 47 H 4.915530 6.946800 6.042175 4.941268 4.825097 48 H 3.542075 5.219040 4.635173 4.440755 4.727558 46 47 48 46 H 0.000000 47 H 1.774966 0.000000 48 H 1.770546 1.770992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371950 0.0729272 0.0649395 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.3276787417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3127.3230501873 Hartrees. 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-54107.chk" B after Tr= 0.001768 -0.002269 0.002678 Rot= 1.000000 0.000081 -0.000010 -0.000062 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401473 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001460 0.000013164 -0.000014306 2 9 0.000011768 0.000007417 0.000028820 3 9 0.000008195 0.000003553 0.000000089 4 8 0.000067090 0.000014334 0.000076146 5 7 0.000005615 -0.000011838 0.000032917 6 7 0.000049019 0.000014664 0.000030615 7 7 -0.000041226 -0.000000301 0.000006063 8 7 -0.000021448 -0.000004821 -0.000014440 9 7 0.000002039 0.000000027 0.000003187 10 6 -0.000022049 -0.000017536 0.000021250 11 6 -0.000012729 0.000024521 -0.000045593 12 6 0.000024208 -0.000060208 -0.000103103 13 6 -0.000138394 0.000022460 -0.000008068 14 6 -0.000000415 0.000226191 0.000004315 15 6 -0.000030400 -0.000051928 0.000013841 16 6 0.000134358 -0.000142800 0.000030255 17 6 -0.000074379 -0.000067718 -0.000007030 18 6 0.000070877 0.000060704 -0.000050246 19 6 -0.000003015 0.000002589 -0.000012134 20 6 -0.000005016 -0.000022039 -0.000029404 21 6 0.000006408 -0.000012375 0.000034211 22 6 -0.000047664 0.000015463 -0.000010068 23 6 0.000032131 -0.000012543 -0.000005877 24 6 -0.000001158 -0.000004739 0.000006956 25 6 -0.000062725 0.000035021 0.000028695 26 6 -0.000007102 -0.000008682 -0.000001747 27 6 -0.000006552 0.000005406 0.000010689 28 6 0.000008679 -0.000009806 0.000011858 29 6 -0.000004052 0.000012287 -0.000003355 30 6 -0.000001654 -0.000012673 0.000011174 31 6 0.000009882 -0.000021498 0.000015498 32 1 0.000006425 -0.000004465 -0.000001397 33 1 0.000001560 0.000018922 0.000005670 34 1 0.000019319 -0.000022814 -0.000053465 35 1 -0.000024926 -0.000008518 0.000011645 36 1 0.000012039 0.000035815 -0.000002299 37 1 0.000017785 -0.000011833 0.000020259 38 1 -0.000003585 -0.000000308 -0.000002459 39 1 0.000003328 -0.000000993 -0.000000138 40 1 0.000014219 0.000016404 -0.000018130 41 1 0.000006351 -0.000002764 0.000008022 42 1 0.000002249 -0.000002593 0.000002804 43 1 0.000000788 -0.000000938 -0.000000066 44 1 -0.000023429 0.000023288 -0.000023121 45 1 0.000016382 -0.000036172 -0.000009863 46 1 -0.000003073 0.000002561 -0.000000263 47 1 0.000005331 -0.000005294 0.000001828 48 1 -0.000002514 0.000003404 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226191 RMS 0.000037271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152231 RMS 0.000025389 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.96D-07 DEPred=-8.70D-07 R= 9.15D-01 Trust test= 9.15D-01 RLast= 1.60D-02 DXMaxT set to 1.12D-01 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00065 0.00288 0.00388 0.00907 0.00982 Eigenvalues --- 0.01151 0.01236 0.01328 0.01580 0.01686 Eigenvalues --- 0.01755 0.01784 0.01801 0.01819 0.01850 Eigenvalues --- 0.02048 0.02053 0.02103 0.02124 0.02133 Eigenvalues --- 0.02171 0.02173 0.02174 0.02205 0.02207 Eigenvalues --- 0.02217 0.02229 0.02232 0.02244 0.02249 Eigenvalues --- 0.02256 0.02261 0.02313 0.02470 0.02476 Eigenvalues --- 0.02488 0.02792 0.03192 0.04498 0.04664 Eigenvalues --- 0.05046 0.05397 0.05523 0.05585 0.05669 Eigenvalues --- 0.06012 0.07002 0.08626 0.09530 0.12854 Eigenvalues --- 0.15926 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16035 0.16274 0.17732 Eigenvalues --- 0.18790 0.19463 0.20501 0.22006 0.22402 Eigenvalues --- 0.22840 0.22956 0.23282 0.23508 0.23701 Eigenvalues --- 0.23969 0.23999 0.24666 0.24745 0.24907 Eigenvalues --- 0.24997 0.24999 0.25012 0.25068 0.25555 Eigenvalues --- 0.26230 0.27616 0.29326 0.29759 0.29999 Eigenvalues --- 0.30274 0.32946 0.33814 0.34441 0.34502 Eigenvalues --- 0.34537 0.34598 0.34671 0.34960 0.35266 Eigenvalues --- 0.35394 0.35396 0.35487 0.35508 0.35542 Eigenvalues --- 0.35680 0.35756 0.35868 0.35958 0.36569 Eigenvalues --- 0.38349 0.40366 0.41480 0.41691 0.42347 Eigenvalues --- 0.43061 0.43896 0.45091 0.45139 0.45937 Eigenvalues --- 0.46547 0.46709 0.46881 0.47204 0.47650 Eigenvalues --- 0.47832 0.48139 0.48794 0.49539 0.50842 Eigenvalues --- 0.52753 0.53201 0.54358 0.56586 0.57555 Eigenvalues --- 0.61149 0.63516 1.22352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.90085206D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.81085 0.31763 1.15401 -0.95030 -0.37983 RFO-DIIS coefs: 0.05885 -0.01121 0.00000 Iteration 1 RMS(Cart)= 0.00780063 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30110 -0.00000 0.00003 -0.00002 0.00001 3.30111 R2 3.23913 -0.00004 0.00007 -0.00013 -0.00006 3.23908 R3 2.57206 0.00001 -0.00005 0.00002 -0.00004 2.57202 R4 2.53762 0.00001 -0.00001 0.00001 -0.00000 2.53762 R5 2.65574 0.00008 -0.00018 0.00016 -0.00002 2.65572 R6 1.83660 -0.00004 0.00007 -0.00005 0.00002 1.83662 R7 2.56767 0.00004 -0.00003 0.00007 0.00004 2.56771 R8 2.55494 0.00002 -0.00009 0.00004 -0.00005 2.55489 R9 2.72689 0.00001 -0.00003 0.00005 0.00002 2.72691 R10 2.50536 -0.00003 0.00006 -0.00005 0.00001 2.50537 R11 2.56781 0.00002 -0.00007 0.00003 -0.00005 2.56777 R12 2.49423 -0.00002 0.00006 -0.00004 0.00003 2.49425 R13 2.46679 -0.00005 0.00006 -0.00006 -0.00000 2.46678 R14 2.60471 -0.00000 0.00005 -0.00002 0.00003 2.60474 R15 2.20826 0.00000 -0.00000 0.00000 -0.00000 2.20826 R16 2.04290 0.00001 -0.00001 0.00002 0.00000 2.04291 R17 2.04578 0.00000 -0.00000 -0.00000 -0.00000 2.04577 R18 2.93115 -0.00011 0.00046 -0.00031 0.00015 2.93130 R19 2.06575 0.00004 -0.00010 0.00009 -0.00001 2.06573 R20 2.06482 -0.00000 -0.00004 0.00000 -0.00004 2.06478 R21 2.95478 -0.00005 -0.00002 -0.00012 -0.00014 2.95464 R22 2.87295 -0.00009 0.00037 -0.00035 0.00002 2.87297 R23 2.88880 0.00003 -0.00000 0.00001 0.00001 2.88881 R24 2.83472 -0.00001 0.00015 -0.00009 0.00006 2.83478 R25 2.06904 0.00001 -0.00003 0.00005 0.00003 2.06907 R26 2.06405 -0.00001 0.00002 -0.00002 0.00001 2.06405 R27 2.06494 0.00000 0.00001 0.00000 0.00002 2.06495 R28 2.06584 0.00000 0.00001 -0.00001 0.00000 2.06585 R29 2.59841 0.00003 -0.00007 0.00006 -0.00001 2.59840 R30 2.04178 -0.00001 0.00003 -0.00003 0.00000 2.04178 R31 2.76599 -0.00003 0.00009 -0.00006 0.00003 2.76602 R32 2.69327 -0.00001 0.00001 -0.00001 0.00000 2.69327 R33 2.65162 0.00004 -0.00005 0.00008 0.00003 2.65165 R34 2.65059 -0.00005 0.00012 -0.00011 0.00001 2.65060 R35 2.61439 -0.00003 0.00004 -0.00005 -0.00001 2.61438 R36 2.05271 -0.00001 0.00002 -0.00003 -0.00001 2.05270 R37 2.65268 0.00003 -0.00005 0.00004 -0.00001 2.65266 R38 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R39 2.65017 -0.00001 0.00001 -0.00001 -0.00000 2.65017 R40 2.61713 0.00001 -0.00001 0.00001 -0.00001 2.61712 R41 2.05040 0.00000 -0.00001 0.00001 0.00000 2.05040 R42 2.04956 0.00002 -0.00009 0.00006 -0.00003 2.04953 R43 2.63743 -0.00002 0.00007 -0.00007 -0.00000 2.63742 R44 2.63845 -0.00006 0.00013 -0.00013 0.00000 2.63846 R45 2.62125 -0.00001 0.00004 -0.00003 0.00001 2.62126 R46 2.04588 0.00001 -0.00003 0.00005 0.00001 2.04589 R47 2.62165 0.00001 -0.00003 0.00003 -0.00000 2.62165 R48 2.62820 0.00001 -0.00003 0.00004 0.00001 2.62822 R49 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R50 2.61790 -0.00001 0.00002 -0.00002 0.00001 2.61791 R51 2.04887 -0.00000 0.00001 -0.00000 0.00000 2.04887 A1 1.55815 -0.00001 0.00004 -0.00004 0.00000 1.55815 A2 1.86299 0.00006 -0.00075 0.00051 -0.00024 1.86275 A3 1.91420 0.00001 -0.00008 0.00007 -0.00001 1.91418 A4 2.09395 0.00003 -0.00038 0.00004 -0.00034 2.09361 A5 2.26981 -0.00004 0.00030 -0.00007 0.00023 2.27003 A6 1.77319 -0.00001 0.00004 -0.00003 0.00001 1.77321 A7 1.77881 0.00003 -0.00008 0.00011 0.00003 1.77884 A8 1.95785 -0.00005 0.00027 -0.00021 0.00006 1.95791 A9 2.02563 0.00000 0.00001 -0.00003 -0.00002 2.02561 A10 2.11298 -0.00000 -0.00000 0.00002 0.00001 2.11299 A11 2.14455 -0.00000 -0.00001 0.00002 0.00001 2.14456 A12 1.93282 -0.00003 0.00012 -0.00012 -0.00001 1.93281 A13 2.14039 0.00003 -0.00010 0.00014 0.00005 2.14044 A14 2.20995 0.00000 -0.00002 -0.00003 -0.00004 2.20991 A15 1.95344 0.00011 -0.00074 0.00050 -0.00024 1.95320 A16 1.90993 -0.00004 0.00024 0.00005 0.00029 1.91022 A17 1.85592 -0.00002 0.00002 -0.00016 -0.00014 1.85577 A18 1.92861 -0.00002 -0.00010 0.00008 -0.00002 1.92859 A19 1.91953 -0.00006 0.00071 -0.00060 0.00011 1.91964 A20 1.89423 0.00003 -0.00010 0.00010 -0.00000 1.89422 A21 1.91961 0.00000 0.00016 -0.00002 0.00014 1.91975 A22 1.92607 0.00004 -0.00054 0.00044 -0.00011 1.92596 A23 1.86109 -0.00003 0.00034 -0.00035 -0.00001 1.86108 A24 1.91559 -0.00005 0.00029 -0.00023 0.00006 1.91565 A25 1.90759 0.00002 -0.00041 0.00016 -0.00025 1.90734 A26 1.93321 0.00001 0.00016 0.00000 0.00016 1.93337 A27 1.93426 0.00003 -0.00019 0.00017 -0.00002 1.93424 A28 1.93122 0.00002 0.00015 0.00002 0.00016 1.93138 A29 1.88368 0.00000 -0.00027 0.00036 0.00009 1.88377 A30 1.92363 -0.00006 0.00034 -0.00042 -0.00008 1.92355 A31 1.90513 -0.00000 -0.00004 -0.00004 -0.00008 1.90505 A32 1.88463 0.00000 0.00000 -0.00008 -0.00008 1.88455 A33 1.92021 -0.00000 -0.00003 0.00001 -0.00002 1.92019 A34 1.93725 0.00000 0.00002 0.00003 0.00004 1.93730 A35 1.93107 -0.00000 0.00004 -0.00009 -0.00005 1.93103 A36 1.89636 -0.00000 0.00005 -0.00002 0.00004 1.89639 A37 1.88883 0.00000 -0.00002 0.00004 0.00002 1.88885 A38 1.88893 0.00000 -0.00006 0.00003 -0.00003 1.88890 A39 1.98513 0.00004 -0.00021 0.00017 -0.00004 1.98509 A40 2.12953 -0.00015 0.00025 -0.00045 -0.00020 2.12933 A41 2.16850 0.00011 -0.00006 0.00029 0.00023 2.16873 A42 1.93312 -0.00002 0.00010 -0.00004 0.00006 1.93318 A43 2.10514 0.00001 -0.00017 0.00000 -0.00017 2.10497 A44 2.24476 0.00001 0.00007 0.00006 0.00012 2.24488 A45 1.99049 0.00003 -0.00020 0.00013 -0.00008 1.99041 A46 2.08744 0.00000 0.00003 0.00001 0.00003 2.08747 A47 2.20524 -0.00003 0.00018 -0.00014 0.00004 2.20529 A48 2.11670 0.00005 -0.00023 0.00018 -0.00005 2.11665 A49 2.09734 -0.00005 0.00032 -0.00018 0.00014 2.09748 A50 2.06915 -0.00000 -0.00009 0.00001 -0.00009 2.06906 A51 2.11222 -0.00000 0.00008 -0.00001 0.00007 2.11229 A52 2.09376 0.00003 -0.00011 0.00014 0.00003 2.09379 A53 2.07713 -0.00003 0.00003 -0.00013 -0.00009 2.07703 A54 2.09432 0.00000 -0.00001 -0.00000 -0.00001 2.09431 A55 2.10283 -0.00000 0.00001 -0.00001 0.00000 2.10283 A56 2.08602 0.00000 -0.00001 0.00001 0.00001 2.08603 A57 2.09742 0.00001 0.00000 0.00002 0.00002 2.09744 A58 2.10122 -0.00000 0.00001 -0.00000 0.00001 2.10123 A59 2.08455 -0.00001 -0.00002 -0.00002 -0.00003 2.08452 A60 2.09618 0.00000 0.00002 0.00001 0.00003 2.09621 A61 2.08606 -0.00000 0.00001 -0.00001 -0.00000 2.08606 A62 2.10094 0.00000 -0.00003 0.00000 -0.00003 2.10091 A63 2.10994 0.00001 0.00002 0.00001 0.00003 2.10997 A64 2.07777 -0.00000 0.00007 -0.00000 0.00007 2.07785 A65 2.09546 -0.00001 -0.00009 -0.00001 -0.00010 2.09536 A66 2.10247 -0.00001 0.00012 -0.00016 -0.00004 2.10243 A67 2.13635 -0.00003 0.00003 -0.00000 0.00003 2.13637 A68 2.04354 0.00004 -0.00017 0.00016 -0.00000 2.04354 A69 2.09395 -0.00001 0.00006 -0.00005 0.00001 2.09397 A70 2.08618 0.00000 -0.00000 -0.00002 -0.00003 2.08616 A71 2.10294 0.00001 -0.00006 0.00007 0.00001 2.10295 A72 2.07295 0.00001 -0.00001 0.00001 0.00001 2.07296 A73 2.07500 0.00001 -0.00003 0.00004 0.00000 2.07500 A74 2.13523 -0.00001 0.00004 -0.00005 -0.00001 2.13522 A75 2.06463 0.00000 -0.00003 0.00003 -0.00000 2.06462 A76 2.09639 -0.00000 0.00004 -0.00004 0.00000 2.09640 A77 2.12216 0.00000 -0.00001 0.00001 -0.00000 2.12216 A78 2.08083 -0.00000 0.00001 -0.00000 0.00001 2.08084 A79 2.12250 0.00000 0.00001 0.00000 0.00001 2.12251 A80 2.07986 0.00000 -0.00002 -0.00000 -0.00002 2.07984 A81 2.08298 -0.00002 0.00004 -0.00004 -0.00000 2.08298 A82 2.05194 0.00004 -0.00012 0.00013 0.00001 2.05195 A83 2.14819 -0.00002 0.00008 -0.00009 -0.00001 2.14818 A84 3.13966 -0.00000 0.00001 0.00004 0.00005 3.13971 A85 3.14412 -0.00000 -0.00003 -0.00001 -0.00004 3.14407 D1 -0.00049 -0.00001 -0.00097 0.00088 -0.00009 -0.00058 D2 3.13339 0.00001 -0.00244 0.00149 -0.00095 3.13244 D3 0.00495 0.00002 0.00050 -0.00039 0.00011 0.00506 D4 -3.11876 -0.00002 0.00061 -0.00105 -0.00044 -3.11920 D5 1.11581 0.00000 -0.00346 0.00105 -0.00241 1.11340 D6 -1.00015 0.00003 -0.00356 0.00106 -0.00250 -1.00265 D7 -3.10090 0.00001 -0.00366 0.00103 -0.00263 -3.10353 D8 0.01335 -0.00000 -0.00013 0.00033 0.00021 0.01356 D9 3.05592 0.00000 -0.00171 0.00070 -0.00101 3.05491 D10 -0.01646 0.00000 -0.00002 -0.00025 -0.00027 -0.01672 D11 3.13239 0.00001 -0.00041 0.00041 -0.00000 3.13239 D12 -3.04594 -0.00001 0.00183 -0.00068 0.00116 -3.04479 D13 0.10291 0.00000 0.00143 -0.00002 0.00142 0.10433 D14 -1.59302 0.00002 -0.00160 0.00094 -0.00066 -1.59367 D15 2.54619 -0.00000 -0.00114 0.00046 -0.00068 2.54551 D16 0.50348 -0.00001 -0.00115 0.00040 -0.00075 0.50273 D17 1.42667 0.00003 -0.00359 0.00141 -0.00218 1.42449 D18 -0.71731 0.00001 -0.00313 0.00092 -0.00221 -0.71952 D19 -2.76002 0.00000 -0.00314 0.00086 -0.00227 -2.76230 D20 -0.00664 0.00001 0.00024 -0.00033 -0.00009 -0.00673 D21 3.12708 0.00001 -0.00038 0.00023 -0.00015 3.12693 D22 -0.00270 -0.00001 -0.00025 0.00019 -0.00006 -0.00277 D23 -3.13627 -0.00001 0.00038 -0.00038 -0.00000 -3.13627 D24 0.01131 0.00000 0.00015 0.00005 0.00020 0.01151 D25 -3.13789 -0.00001 0.00057 -0.00065 -0.00008 -3.13797 D26 -0.00414 -0.00000 0.00116 -0.00111 0.00004 -0.00409 D27 -3.13782 -0.00002 0.00266 -0.00174 0.00093 -3.13690 D28 0.00815 0.00002 -0.00076 0.00081 0.00005 0.00820 D29 -3.13949 0.00001 -0.00017 0.00054 0.00038 -3.13911 D30 0.88851 -0.00001 -0.00287 0.00027 -0.00259 0.88591 D31 3.01073 0.00001 -0.00326 0.00066 -0.00260 3.00813 D32 -1.14910 0.00001 -0.00313 0.00062 -0.00252 -1.15162 D33 3.02185 -0.00000 -0.00314 0.00075 -0.00239 3.01946 D34 -1.13912 0.00002 -0.00353 0.00113 -0.00240 -1.14152 D35 0.98424 0.00002 -0.00341 0.00109 -0.00232 0.98192 D36 -1.17041 -0.00002 -0.00288 0.00055 -0.00234 -1.17274 D37 0.95181 0.00000 -0.00327 0.00093 -0.00234 0.94947 D38 3.07517 0.00001 -0.00315 0.00089 -0.00226 3.07291 D39 -1.00403 0.00002 -0.00051 0.00028 -0.00023 -1.00426 D40 1.13536 -0.00002 -0.00011 -0.00012 -0.00023 1.13513 D41 -3.08926 -0.00000 -0.00018 0.00001 -0.00018 -3.08944 D42 -3.12238 0.00002 -0.00054 0.00017 -0.00037 -3.12275 D43 -0.98299 -0.00002 -0.00014 -0.00023 -0.00037 -0.98336 D44 1.07558 0.00000 -0.00021 -0.00010 -0.00032 1.07526 D45 1.05286 0.00001 -0.00033 0.00012 -0.00020 1.05266 D46 -3.09093 -0.00002 0.00007 -0.00028 -0.00021 -3.09114 D47 -1.03236 -0.00001 0.00000 -0.00016 -0.00015 -1.03252 D48 -0.04596 0.00002 0.00028 0.00007 0.00036 -0.04561 D49 3.14067 0.00002 0.00058 0.00007 0.00065 3.14132 D50 2.02838 0.00002 0.00045 -0.00006 0.00038 2.02877 D51 -1.06817 0.00002 0.00075 -0.00007 0.00068 -1.06750 D52 -2.14211 -0.00002 0.00064 -0.00024 0.00040 -2.14171 D53 1.04451 -0.00002 0.00094 -0.00025 0.00069 1.04521 D54 1.01019 -0.00001 0.00062 -0.00058 0.00004 1.01024 D55 3.10975 -0.00001 0.00068 -0.00058 0.00011 3.10985 D56 -1.07603 -0.00001 0.00064 -0.00058 0.00007 -1.07597 D57 -1.13360 -0.00001 0.00033 -0.00043 -0.00009 -1.13369 D58 0.96596 -0.00001 0.00039 -0.00042 -0.00003 0.96592 D59 3.06336 -0.00001 0.00035 -0.00043 -0.00007 3.06329 D60 3.08249 0.00002 0.00015 -0.00006 0.00010 3.08259 D61 -1.10114 0.00001 0.00021 -0.00005 0.00016 -1.10098 D62 0.99627 0.00002 0.00017 -0.00006 0.00012 0.99639 D63 2.34998 0.00001 0.00525 0.00084 0.00609 2.35607 D64 -0.80015 0.00002 0.00362 0.00152 0.00514 -0.79501 D65 -1.78764 0.00003 0.00535 0.00078 0.00613 -1.78151 D66 1.34542 0.00004 0.00372 0.00146 0.00518 1.35059 D67 0.29199 -0.00001 0.00549 0.00045 0.00594 0.29793 D68 -2.85814 0.00001 0.00386 0.00112 0.00499 -2.85316 D69 -0.00840 -0.00002 0.00002 -0.00014 -0.00011 -0.00851 D70 3.13972 -0.00001 -0.00062 0.00015 -0.00047 3.13925 D71 3.11349 0.00002 -0.00010 0.00059 0.00049 3.11398 D72 -0.02157 0.00003 -0.00074 0.00088 0.00014 -0.02144 D73 3.00060 0.00003 0.00357 0.00071 0.00428 3.00488 D74 -0.14210 0.00003 0.00351 0.00088 0.00439 -0.13772 D75 -0.14785 0.00002 0.00424 0.00041 0.00465 -0.14320 D76 2.99263 0.00002 0.00418 0.00058 0.00476 2.99739 D77 3.13461 -0.00000 0.00050 -0.00019 0.00031 3.13493 D78 -0.02028 -0.00000 0.00079 -0.00013 0.00066 -0.01962 D79 -0.00589 -0.00001 0.00056 -0.00035 0.00020 -0.00568 D80 3.12241 -0.00000 0.00085 -0.00030 0.00055 3.12296 D81 -3.13637 0.00000 -0.00050 0.00018 -0.00032 -3.13669 D82 -0.00025 0.00001 -0.00044 0.00025 -0.00020 -0.00045 D83 0.00414 0.00001 -0.00056 0.00034 -0.00021 0.00393 D84 3.14026 0.00001 -0.00050 0.00042 -0.00008 3.14017 D85 0.00315 0.00000 -0.00018 0.00014 -0.00004 0.00311 D86 3.13878 0.00000 0.00001 0.00007 0.00008 3.13886 D87 -3.12527 -0.00000 -0.00046 0.00008 -0.00038 -3.12565 D88 0.01037 -0.00000 -0.00028 0.00001 -0.00027 0.01010 D89 -3.14138 -0.00000 0.00003 -0.00011 -0.00008 -3.14146 D90 0.00141 0.00000 -0.00022 0.00009 -0.00012 0.00129 D91 0.00611 -0.00000 -0.00015 -0.00004 -0.00019 0.00592 D92 -3.13428 0.00000 -0.00040 0.00016 -0.00024 -3.13452 D93 3.13967 0.00000 -0.00003 0.00010 0.00007 3.13973 D94 -0.00107 -0.00000 -0.00007 0.00004 -0.00003 -0.00110 D95 -0.00313 -0.00000 0.00022 -0.00010 0.00011 -0.00301 D96 3.13932 -0.00000 0.00018 -0.00016 0.00002 3.13934 D97 0.00031 -0.00000 0.00017 -0.00012 0.00005 0.00037 D98 -3.13575 -0.00001 0.00012 -0.00019 -0.00007 -3.13582 D99 3.14104 -0.00000 0.00021 -0.00006 0.00015 3.14119 D100 0.00498 -0.00000 0.00016 -0.00013 0.00002 0.00500 D101 -3.09836 0.00000 0.00026 -0.00005 0.00021 -3.09815 D102 0.02736 0.00000 0.00031 -0.00013 0.00018 0.02755 D103 0.00053 -0.00000 -0.00002 -0.00005 -0.00007 0.00046 D104 3.12625 -0.00000 0.00003 -0.00012 -0.00009 3.12616 D105 -0.03178 0.00001 -0.00059 0.00039 -0.00019 -0.03197 D106 3.09600 0.00000 -0.00043 0.00012 -0.00031 3.09569 D107 -3.12977 0.00002 -0.00030 0.00039 0.00009 -3.12968 D108 -0.00199 0.00001 -0.00015 0.00012 -0.00002 -0.00201 D109 3.14089 -0.00000 0.00016 -0.00009 0.00007 3.14096 D110 0.00150 -0.00000 0.00014 -0.00003 0.00011 0.00161 D111 0.01532 -0.00000 0.00010 -0.00001 0.00009 0.01541 D112 -3.12406 0.00000 0.00009 0.00005 0.00013 -3.12393 D113 -3.14148 0.00000 -0.00011 0.00010 -0.00001 -3.14149 D114 -0.00180 0.00000 -0.00011 0.00007 -0.00003 -0.00183 D115 -0.00209 0.00000 -0.00009 0.00004 -0.00005 -0.00214 D116 3.13759 0.00000 -0.00009 0.00002 -0.00007 3.13751 D117 0.00064 -0.00000 -0.00007 0.00003 -0.00004 0.00060 D118 3.14086 -0.00000 0.00007 -0.00011 -0.00004 3.14082 D119 -3.13901 0.00000 -0.00007 0.00006 -0.00002 -3.13903 D120 0.00121 -0.00000 0.00006 -0.00008 -0.00002 0.00119 D121 3.12943 -0.00001 0.00035 -0.00039 -0.00003 3.12939 D122 0.00142 -0.00000 0.00020 -0.00012 0.00008 0.00149 D123 -0.01082 -0.00001 0.00022 -0.00025 -0.00003 -0.01086 D124 -3.13884 0.00000 0.00006 0.00002 0.00008 -3.13876 Item Value Threshold Converged? Maximum Force 0.000152 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.046380 0.000006 NO RMS Displacement 0.007800 0.000004 NO Predicted change in Energy=-4.152524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978577 7.942316 6.657920 2 9 0 -2.063269 10.801579 2.885838 3 9 0 2.302560 9.582806 -0.100950 4 8 0 1.083891 8.374973 4.364183 5 7 0 1.164055 11.089385 5.092767 6 7 0 2.158821 10.762334 5.958648 7 7 0 2.854594 12.360863 4.493247 8 7 0 -0.485094 7.356927 6.481093 9 7 0 3.750582 4.352039 12.078304 10 6 0 3.138244 11.558120 5.552253 11 6 0 1.604989 12.029567 4.227027 12 6 0 -0.081534 10.361257 5.118063 13 6 0 -0.065661 9.153168 4.145220 14 6 0 -1.353448 8.290949 4.352127 15 6 0 -1.350010 7.077299 3.422640 16 6 0 -1.470691 7.849167 5.780897 17 6 0 -2.197030 7.274397 8.029425 18 6 0 -0.870744 7.028207 7.762936 19 6 0 2.965901 4.811210 11.344160 20 6 0 0.110553 6.464154 8.691033 21 6 0 -0.197000 6.268237 10.046016 22 6 0 0.731844 5.727423 10.917083 23 6 0 2.006146 5.368805 10.450178 24 6 0 2.325494 5.565356 9.098831 25 6 0 1.387560 6.105599 8.234872 26 6 0 0.018893 9.661461 2.714895 27 6 0 1.131011 9.368056 1.924333 28 6 0 1.221577 9.879872 0.638287 29 6 0 0.236825 10.689145 0.090571 30 6 0 -0.877342 10.989051 0.867098 31 6 0 -0.965573 10.474870 2.150450 32 1 0 4.097691 11.561034 6.050392 33 1 0 0.982926 12.435924 3.439699 34 1 0 1.014116 8.020616 5.266485 35 1 0 -2.220172 8.918517 4.120257 36 1 0 -2.748390 7.085889 8.939300 37 1 0 -1.173064 6.553889 10.427631 38 1 0 0.485510 5.582100 11.963725 39 1 0 3.310769 5.290623 8.736844 40 1 0 1.633561 6.252286 7.188807 41 1 0 1.925071 8.752598 2.327807 42 1 0 0.346405 11.072642 -0.917233 43 1 0 -1.678418 11.616698 0.493121 44 1 0 -0.904077 11.038588 4.873939 45 1 0 -0.212410 10.012047 6.145086 46 1 0 -0.458392 6.472173 3.601103 47 1 0 -2.233258 6.455383 3.587400 48 1 0 -1.344796 7.393408 2.376153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820973 0.000000 3 F 8.732923 5.428331 0.000000 4 O 4.685303 4.240110 4.783454 0.000000 5 N 5.432784 3.920330 5.526362 2.811635 0.000000 6 N 5.902062 5.222044 6.175005 3.065499 1.358776 7 N 7.631203 5.403749 5.397128 4.363412 2.198637 8 N 2.567373 5.223230 7.486578 2.824791 4.310265 9 N 9.356934 12.645112 13.333864 9.099610 10.043887 10 C 7.191108 5.893882 6.046399 3.970427 2.080447 11 C 6.604842 4.094247 5.020422 3.694105 1.351988 12 C 4.076186 3.017281 5.790337 2.423195 1.443019 13 C 4.032977 2.879885 4.880883 1.405347 2.481730 14 C 2.842406 2.992844 5.904675 2.438816 3.836354 15 C 3.723913 3.829773 5.659905 2.914505 5.020626 16 C 1.746873 4.177230 7.199935 2.968070 4.232543 17 C 1.714046 6.238220 9.574866 5.040804 5.871540 18 C 2.549434 6.280648 8.856441 4.145588 5.269096 19 C 8.191549 11.520429 12.417677 8.059929 9.041130 20 C 3.982616 7.565649 9.582789 4.829104 5.954002 21 C 4.692430 8.677690 10.963352 6.193726 7.044900 22 C 6.067408 9.902556 11.778293 7.076295 7.928436 23 C 6.771383 10.163386 11.365385 6.850324 7.882639 24 C 6.304058 9.234747 10.038745 5.643794 6.921876 25 C 4.992340 7.910286 9.078223 4.497167 5.895837 26 C 5.242875 2.380019 3.626335 2.347216 3.000773 27 C 6.428709 3.630827 2.349557 2.634635 3.605973 28 C 7.591535 4.085492 1.342849 4.020694 4.616127 29 C 7.811143 3.621683 2.351155 4.933221 5.103128 30 C 6.872511 2.348804 3.609214 4.786381 4.694002 31 C 5.548271 1.361055 4.067588 3.675661 3.683772 32 H 7.971059 6.967683 6.706333 4.698646 3.121814 33 H 6.800218 3.501021 4.734757 4.166076 2.139769 34 H 4.228927 4.782420 5.736714 0.971898 3.077337 35 H 2.822744 2.257063 6.222136 3.357346 4.136597 36 H 2.447682 7.135836 10.652362 6.105719 6.791982 37 H 4.404352 8.701378 11.493708 6.721279 7.381979 38 H 6.761810 10.777164 12.839926 8.118574 8.831799 39 H 7.135073 9.668774 9.876534 5.795892 7.177278 40 H 4.940633 7.271737 8.042418 3.575813 5.292574 41 H 6.591829 4.518471 2.594341 2.235400 3.699287 42 H 8.845191 4.510360 2.590844 5.976174 6.065388 43 H 7.293575 2.556877 4.509748 5.755367 5.432721 44 H 4.131954 2.313535 6.095191 3.362545 2.080297 45 H 3.492630 3.830371 6.747021 2.744453 2.040266 46 H 4.225728 4.672365 5.568132 2.565459 5.116253 47 H 3.492071 4.405736 6.630109 3.910460 5.939852 48 H 4.615633 3.520172 4.922673 3.288504 5.228248 6 7 8 9 10 6 N 0.000000 7 N 2.277455 0.000000 8 N 4.342814 6.335964 0.000000 9 N 9.004208 11.066940 7.635383 0.000000 10 C 1.325783 1.358804 5.625064 9.741248 0.000000 11 C 2.216105 1.319903 5.593106 11.188859 2.080710 12 C 2.426240 3.606892 3.323660 9.961966 3.462365 13 C 3.290328 4.351818 2.976359 10.027381 4.246003 14 C 4.585268 5.855914 2.481720 10.062800 5.682429 15 C 5.685307 6.836736 3.190675 10.409784 6.690099 16 C 4.657413 6.381343 1.305365 8.896569 5.920379 17 C 5.952080 7.993472 2.309733 7.765803 7.276799 18 C 5.135895 7.280538 1.378370 6.865925 6.440436 19 C 8.066659 10.195326 6.483784 1.168559 8.893632 20 C 5.489597 7.740953 2.456760 5.402263 6.705769 21 C 6.515625 8.790084 3.738572 4.835847 7.700690 22 C 7.209207 9.474929 4.879982 3.514668 8.280652 23 C 7.020491 9.224628 5.090436 2.593774 7.973640 24 C 6.074298 8.226194 4.238122 3.518562 7.010848 25 C 5.240345 7.435071 2.854539 4.840539 6.323869 26 C 4.038954 4.300059 4.444000 11.392493 4.623663 27 C 4.390456 4.304294 5.236459 11.624358 4.689047 28 C 5.473885 4.866496 6.589110 12.954798 5.535087 29 C 6.175253 5.388034 7.243177 14.007539 6.245263 30 C 5.932417 5.381280 6.697995 13.826017 6.196728 31 C 4.934253 4.862031 5.357883 12.581473 5.439393 32 H 2.098942 2.147026 6.233935 9.403500 1.081060 33 H 3.244802 2.149125 6.099294 12.150499 3.143058 34 H 3.050649 4.777343 2.040438 8.206557 4.136123 35 H 5.094598 6.143462 3.320031 10.946832 6.142535 36 H 6.817716 8.887417 3.352424 7.717766 8.131752 37 H 6.984573 9.228212 4.085747 5.640492 8.209690 38 H 8.105291 10.362058 5.843914 3.490970 9.157335 39 H 6.243795 8.258602 4.875100 3.498532 7.032276 40 H 4.704224 6.787613 2.491945 5.656845 5.752760 41 H 4.156523 4.309608 5.000659 10.852171 4.442948 42 H 7.117506 6.101132 8.320647 15.021282 7.062881 43 H 6.732483 6.091222 7.444829 14.712776 6.985590 44 H 3.261021 4.002618 4.038951 10.875600 4.131632 45 H 2.494078 4.201431 2.690153 9.107364 3.737468 46 H 5.550974 6.815312 3.012946 9.699143 6.527605 47 H 6.592648 7.847388 3.498902 10.598389 7.664959 48 H 6.038151 6.840510 4.194157 11.372974 6.894206 11 12 13 14 15 11 C 0.000000 12 C 2.534081 0.000000 13 C 3.327377 1.551179 0.000000 14 C 4.769200 2.547665 1.563530 0.000000 15 C 5.822716 3.907413 2.545763 1.528694 0.000000 16 C 5.417570 2.946133 2.519914 1.500100 2.484296 17 C 7.178107 4.741313 4.812438 3.907368 4.688151 18 C 6.606475 4.327520 4.272176 3.668942 4.366953 19 C 10.227920 8.879987 8.936873 8.924902 9.301222 20 C 7.289342 5.290598 5.284531 4.930170 5.501378 21 C 8.384553 6.407095 6.569587 6.152163 6.771494 22 C 9.232348 7.467438 7.630850 7.349745 7.894489 23 C 9.124378 7.597001 7.639783 7.550630 7.973019 24 C 8.126477 6.681389 6.567212 6.595048 6.929246 25 C 7.155662 5.475707 5.303281 5.231117 5.621038 26 C 3.226479 2.504999 1.520309 2.538140 3.008770 27 C 3.551154 3.557615 2.531904 3.636878 3.694314 28 C 4.200863 4.690227 3.805741 4.790411 4.713820 29 C 4.558385 5.048221 4.346366 5.142098 5.163928 30 C 4.305086 4.370142 3.843875 4.433042 4.696384 31 C 3.651992 3.098574 2.556530 3.125275 3.648253 32 H 3.123740 4.446867 5.173104 6.579702 7.529038 33 H 1.082577 2.873017 3.517639 4.844790 5.844463 34 H 4.183455 2.588645 1.925053 2.552350 3.143041 35 H 4.931723 2.766024 2.167395 1.094905 2.152658 36 H 8.099221 5.695789 5.869743 4.943702 5.691141 37 H 8.726289 6.624122 6.888489 6.321523 7.026747 38 H 10.133093 8.368092 8.613091 8.285895 8.863120 39 H 8.286224 7.093281 6.884951 7.069838 7.290805 40 H 6.492298 4.910517 4.534964 4.596207 4.875075 41 H 3.801055 3.794704 2.725154 3.880680 3.838157 42 H 5.381742 6.092126 5.429789 6.196247 6.138004 43 H 4.989316 5.051362 4.691246 5.104717 5.412585 44 H 2.774157 1.093138 2.188328 2.832621 4.242280 45 H 3.324496 1.092635 2.181439 2.734749 4.161562 46 H 5.961037 4.191440 2.763700 2.161737 1.092249 47 H 6.797999 4.714732 3.505379 2.174437 1.092727 48 H 5.798357 4.233442 2.804023 2.170283 1.093200 16 17 18 19 20 16 C 0.000000 17 C 2.431832 0.000000 18 C 2.227643 1.375013 0.000000 19 C 7.737081 6.611401 5.697375 0.000000 20 C 3.589914 2.533606 1.463715 4.233712 0.000000 21 C 4.723650 3.013157 2.498787 3.716457 1.403194 22 C 5.977739 4.394315 3.769479 2.452112 2.425711 23 C 6.327936 5.211335 4.272163 1.425218 2.808496 24 C 5.534934 4.951532 3.760384 2.453643 2.424892 25 C 4.151099 3.775922 2.484727 3.719445 1.402637 26 C 3.860523 6.233187 5.762656 10.328311 6.778303 27 C 4.893768 7.261640 6.600849 10.623785 7.433856 28 C 6.149676 8.550105 7.954271 11.972875 8.817495 29 C 6.584899 8.978282 8.572885 12.986194 9.583028 30 C 5.861430 8.175522 7.952416 12.755590 9.092007 31 C 4.508837 6.806017 6.586994 11.491642 7.747459 32 H 6.697572 7.868630 6.940078 8.652459 6.989166 33 H 5.704366 7.603885 7.167278 11.160151 7.999974 34 H 2.543282 4.301411 3.281744 7.144780 3.868660 35 H 2.112571 4.240903 4.320109 9.795412 5.687545 36 H 3.491506 1.080466 2.216464 6.603835 2.936281 37 H 4.833059 2.705371 2.723411 4.583447 2.161364 38 H 6.869765 5.053574 4.645135 2.670295 3.410150 39 H 6.176256 5.896749 4.631711 2.673362 3.408908 40 H 3.764123 4.052750 2.683882 4.595518 2.149680 41 H 4.926584 7.189245 6.350649 9.895074 7.001436 42 H 7.652293 10.046811 9.653199 14.014602 10.658920 43 H 6.495999 8.713231 8.634627 13.624588 9.846567 44 H 3.363931 5.079169 4.942729 9.778586 6.043603 45 H 2.528627 3.870940 3.457477 8.011288 4.378778 46 H 2.769904 4.824568 4.219012 8.627834 5.121635 47 H 2.708426 4.517043 4.429410 9.481661 5.616101 48 H 3.437419 5.718387 5.419920 10.279835 6.546699 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413748 1.403728 0.000000 24 C 2.784633 2.423227 1.402410 0.000000 25 C 2.411955 2.786976 2.415180 1.384921 0.000000 26 C 8.081208 9.124738 9.067010 7.927996 6.707276 27 C 8.793988 9.709948 9.457796 8.207358 7.108611 28 C 10.176524 11.096681 10.827672 9.561092 8.484150 29 C 10.901537 11.919609 11.779557 10.571872 9.416088 30 C 10.344152 11.457592 11.477678 10.365136 9.124801 31 C 8.979222 10.113028 10.187664 9.122195 7.851622 32 H 7.900828 8.309310 7.878856 6.955703 6.471363 33 H 9.114605 10.048796 10.006896 9.001831 7.951757 34 H 5.232738 6.104725 5.906513 4.736548 3.552192 35 H 6.799399 8.068105 8.398221 7.529473 6.152909 36 H 2.898786 4.227184 5.276053 5.299223 4.308511 37 H 1.086244 2.133374 3.392979 3.870764 3.400875 38 H 2.148072 1.085016 2.156074 3.404914 3.871962 39 H 3.869639 3.405156 2.154916 1.085025 2.148230 40 H 3.393354 3.871513 3.399397 2.144489 1.084567 41 H 8.381288 9.184288 8.799406 7.494372 6.495302 42 H 11.982088 12.991188 12.826010 11.600367 10.465016 43 H 11.048005 12.212776 12.318894 11.256477 9.985346 44 H 7.071534 8.210013 8.468192 7.631259 6.393892 45 H 5.406811 6.482405 6.709359 5.910890 4.710355 46 H 6.453435 7.449488 7.362146 6.228752 5.001373 47 H 6.774591 7.940152 8.139467 7.207651 5.901836 48 H 7.836469 8.946252 8.973166 7.874465 6.591572 26 27 28 29 30 26 C 0.000000 27 C 1.395665 0.000000 28 C 2.409659 1.387110 0.000000 29 C 2.826783 2.430540 1.387318 0.000000 30 C 2.445422 2.789060 2.384973 1.390793 0.000000 31 C 1.396211 2.381560 2.724754 2.394738 1.385337 32 H 5.600939 5.534863 6.355252 7.154435 7.207264 33 H 3.025285 3.424920 3.799773 3.850268 3.488885 34 H 3.192719 3.605446 4.992003 5.874973 5.634167 35 H 2.745983 4.031699 4.989385 5.040865 4.083301 36 H 7.282489 8.334735 9.616330 10.009743 9.159473 37 H 8.400241 9.248479 10.612621 11.222429 10.543334 38 H 10.119277 10.748931 12.135823 12.927317 12.418841 39 H 8.136618 8.233293 9.540051 10.646652 10.580419 40 H 5.851967 6.138018 7.499228 8.486551 8.288883 41 H 2.146948 1.082641 2.149448 3.406701 3.871552 42 H 3.910377 3.405249 2.146688 1.083858 2.165267 43 H 3.411758 3.872680 3.383432 2.165769 1.084215 44 H 2.722099 3.953787 4.878707 4.929946 4.007236 45 H 3.455810 4.475965 5.691980 6.108799 5.408681 46 H 3.344358 3.704579 4.817986 5.530824 5.296461 47 H 4.014024 4.750554 5.688610 6.021118 5.458269 48 H 2.668045 3.198906 3.973532 4.311298 3.927393 31 32 33 34 35 31 C 0.000000 32 H 6.482742 0.000000 33 H 3.050335 4.157272 0.000000 34 H 4.433081 4.759990 4.778396 0.000000 35 H 2.806492 7.115034 4.805742 3.546926 0.000000 36 H 7.794365 8.674188 8.531777 5.340387 5.182732 37 H 9.161270 8.486022 9.384978 5.794175 6.816954 38 H 11.060977 9.152214 10.949034 7.146944 8.942728 39 H 9.409788 6.866901 9.194234 4.977034 8.066337 40 H 7.069000 5.962444 7.260614 2.684404 5.601432 41 H 3.369495 5.144437 3.961166 3.162510 4.519231 42 H 3.389586 7.928334 4.609398 6.928137 6.050114 43 H 2.135101 8.015597 4.054159 6.554887 4.552998 44 H 2.781897 5.164754 2.751431 3.597460 2.606692 45 H 4.091281 4.580971 3.824020 2.498421 3.053990 46 H 4.287565 7.256268 6.137572 2.709143 3.059083 47 H 4.452879 8.497936 6.792093 3.976773 2.520146 48 H 3.112903 7.777520 5.654768 3.783104 2.476720 36 37 38 39 40 36 H 0.000000 37 H 2.231547 0.000000 38 H 4.676177 2.460655 0.000000 39 H 6.322766 4.955739 4.298814 0.000000 40 H 4.791723 4.296287 4.956512 2.476740 0.000000 41 H 8.266257 8.946503 10.245746 7.414931 5.474109 42 H 11.073536 12.305846 14.003017 11.637028 9.518429 43 H 9.644221 11.161626 13.140537 11.526933 9.196648 44 H 5.962591 7.143415 9.053689 8.107162 5.891257 45 H 4.775063 5.587656 7.346297 6.435981 4.316569 46 H 5.840983 6.864321 8.462661 6.479080 4.158875 47 H 5.413477 6.922606 8.849697 7.655696 5.288069 48 H 6.718597 8.096949 9.927356 8.158087 5.773596 41 42 43 44 45 41 H 0.000000 42 H 4.290114 0.000000 43 H 4.955227 2.526857 0.000000 44 H 4.439890 5.924739 4.486131 0.000000 45 H 4.552654 7.163343 6.055476 1.774262 0.000000 46 H 3.535891 6.498260 6.133038 4.761397 4.366128 47 H 4.914822 6.947335 6.043308 4.942436 4.824463 48 H 3.541436 5.219513 4.636086 4.440778 4.726990 46 47 48 46 H 0.000000 47 H 1.774998 0.000000 48 H 1.770562 1.770981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371731 0.0730108 0.0649413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.5658835383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3127.5612526694 Hartrees. 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-54107.chk" B after Tr= 0.001941 -0.002891 0.003356 Rot= 1.000000 0.000103 -0.000009 -0.000065 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401516 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001004 0.000011889 -0.000027501 2 9 -0.000006033 -0.000010907 0.000029279 3 9 0.000009523 0.000003856 0.000000051 4 8 0.000090043 0.000024435 0.000083535 5 7 0.000001999 -0.000052026 0.000046266 6 7 0.000058382 0.000015392 0.000023619 7 7 -0.000039276 0.000005368 -0.000004495 8 7 -0.000043459 -0.000010962 -0.000007576 9 7 0.000001305 -0.000000151 0.000004886 10 6 -0.000029171 -0.000015153 0.000027890 11 6 -0.000016287 0.000045270 -0.000038250 12 6 0.000027962 -0.000059017 -0.000098775 13 6 -0.000154791 0.000047473 0.000003620 14 6 0.000009654 0.000252572 0.000003190 15 6 -0.000040036 -0.000059318 0.000002337 16 6 0.000145418 -0.000152937 0.000046733 17 6 -0.000085845 -0.000071057 0.000000831 18 6 0.000082586 0.000052248 -0.000050916 19 6 -0.000002676 0.000001951 -0.000016689 20 6 -0.000006047 -0.000026504 -0.000030396 21 6 0.000005643 -0.000011999 0.000038445 22 6 -0.000053694 0.000019112 -0.000014759 23 6 0.000035881 -0.000011879 -0.000005306 24 6 0.000003927 -0.000004852 0.000008562 25 6 -0.000071862 0.000033839 0.000030060 26 6 0.000004229 -0.000013069 -0.000002293 27 6 -0.000003370 -0.000002936 0.000002831 28 6 0.000006781 -0.000009319 0.000015479 29 6 -0.000006925 0.000013377 -0.000002324 30 6 -0.000002835 -0.000014441 0.000009397 31 6 0.000017621 -0.000020443 0.000011734 32 1 0.000005946 -0.000004417 -0.000002377 33 1 -0.000000739 0.000013275 0.000001061 34 1 0.000008302 -0.000027051 -0.000065852 35 1 -0.000030109 0.000000857 0.000003569 36 1 0.000020027 0.000041569 -0.000000013 37 1 0.000018712 -0.000011873 0.000022471 38 1 -0.000004760 0.000000510 -0.000003147 39 1 0.000003022 -0.000001314 -0.000000193 40 1 0.000015839 0.000021569 -0.000018851 41 1 0.000003345 -0.000001068 0.000005522 42 1 0.000001739 -0.000003548 0.000003029 43 1 0.000001607 -0.000001134 -0.000000896 44 1 -0.000006053 0.000024706 -0.000021731 45 1 0.000020822 -0.000030225 -0.000012792 46 1 -0.000002872 0.000003170 0.000000010 47 1 0.000007727 -0.000004736 0.000002813 48 1 -0.000002208 -0.000000104 -0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252572 RMS 0.000041486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177612 RMS 0.000028750 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.33D-07 DEPred=-4.15D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.92D-02 DXMaxT set to 1.12D-01 ITU= 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00055 0.00283 0.00387 0.00885 0.00976 Eigenvalues --- 0.01157 0.01230 0.01358 0.01571 0.01696 Eigenvalues --- 0.01755 0.01767 0.01798 0.01825 0.01869 Eigenvalues --- 0.02048 0.02051 0.02112 0.02124 0.02135 Eigenvalues --- 0.02170 0.02173 0.02175 0.02202 0.02207 Eigenvalues --- 0.02217 0.02228 0.02232 0.02245 0.02250 Eigenvalues --- 0.02256 0.02267 0.02337 0.02446 0.02481 Eigenvalues --- 0.02522 0.02723 0.03276 0.04510 0.04661 Eigenvalues --- 0.05040 0.05404 0.05485 0.05581 0.05670 Eigenvalues --- 0.05969 0.07000 0.08644 0.09498 0.12854 Eigenvalues --- 0.15922 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16031 0.16052 0.16296 0.17745 Eigenvalues --- 0.19114 0.19491 0.20860 0.22020 0.22415 Eigenvalues --- 0.22839 0.22958 0.23270 0.23512 0.23697 Eigenvalues --- 0.23949 0.24004 0.24584 0.24706 0.24989 Eigenvalues --- 0.24999 0.25005 0.25033 0.25178 0.25668 Eigenvalues --- 0.26198 0.27652 0.28907 0.29757 0.30065 Eigenvalues --- 0.30272 0.32853 0.33608 0.34433 0.34500 Eigenvalues --- 0.34507 0.34538 0.34652 0.34958 0.35259 Eigenvalues --- 0.35393 0.35396 0.35482 0.35497 0.35539 Eigenvalues --- 0.35679 0.35746 0.35865 0.35954 0.36647 Eigenvalues --- 0.38410 0.40645 0.41512 0.41694 0.42341 Eigenvalues --- 0.43056 0.43897 0.45104 0.45141 0.45928 Eigenvalues --- 0.46535 0.46705 0.46885 0.47185 0.47605 Eigenvalues --- 0.47748 0.48102 0.48743 0.49462 0.50774 Eigenvalues --- 0.52779 0.53181 0.54514 0.56580 0.57557 Eigenvalues --- 0.61081 0.63587 1.22353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.96515502D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.10046 -2.00000 0.76906 0.13048 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01775696 RMS(Int)= 0.00009496 Iteration 2 RMS(Cart)= 0.00016561 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30111 -0.00000 0.00000 0.00000 0.00001 3.30112 R2 3.23908 -0.00004 -0.00004 -0.00015 -0.00019 3.23889 R3 2.57202 0.00002 -0.00001 -0.00005 -0.00006 2.57197 R4 2.53762 0.00001 0.00000 0.00000 0.00000 2.53762 R5 2.65572 0.00008 -0.00000 0.00005 0.00005 2.65577 R6 1.83662 -0.00005 -0.00001 -0.00002 -0.00003 1.83659 R7 2.56771 0.00004 0.00001 0.00012 0.00013 2.56784 R8 2.55489 0.00003 -0.00000 -0.00006 -0.00006 2.55483 R9 2.72691 -0.00001 0.00002 0.00001 0.00003 2.72694 R10 2.50537 -0.00003 -0.00000 0.00000 0.00000 2.50537 R11 2.56777 0.00003 -0.00002 -0.00007 -0.00009 2.56768 R12 2.49425 -0.00003 -0.00000 0.00003 0.00003 2.49428 R13 2.46678 -0.00006 -0.00001 -0.00005 -0.00005 2.46673 R14 2.60474 -0.00000 0.00001 0.00009 0.00010 2.60484 R15 2.20826 0.00000 -0.00000 -0.00000 -0.00000 2.20826 R16 2.04291 0.00001 0.00000 0.00001 0.00002 2.04293 R17 2.04577 0.00000 0.00000 0.00000 0.00000 2.04578 R18 2.93130 -0.00011 0.00003 0.00003 0.00006 2.93136 R19 2.06573 0.00002 -0.00001 0.00001 -0.00000 2.06573 R20 2.06478 -0.00001 -0.00001 -0.00008 -0.00009 2.06469 R21 2.95464 -0.00005 -0.00010 -0.00045 -0.00055 2.95410 R22 2.87297 -0.00009 0.00003 -0.00002 0.00001 2.87298 R23 2.88881 0.00004 0.00001 0.00017 0.00019 2.88900 R24 2.83478 0.00001 0.00000 0.00025 0.00025 2.83503 R25 2.06907 0.00002 0.00001 0.00007 0.00008 2.06915 R26 2.06405 -0.00001 0.00000 0.00001 0.00002 2.06407 R27 2.06495 -0.00000 0.00000 0.00003 0.00003 2.06499 R28 2.06585 0.00000 -0.00000 0.00002 0.00002 2.06587 R29 2.59840 0.00004 0.00001 0.00001 0.00002 2.59841 R30 2.04178 -0.00002 -0.00000 -0.00003 -0.00003 2.04175 R31 2.76602 -0.00003 0.00001 0.00005 0.00006 2.76608 R32 2.69327 -0.00001 -0.00000 -0.00001 -0.00001 2.69326 R33 2.65165 0.00004 0.00002 0.00011 0.00012 2.65177 R34 2.65060 -0.00006 -0.00001 -0.00004 -0.00005 2.65055 R35 2.61438 -0.00004 -0.00001 -0.00007 -0.00008 2.61430 R36 2.05270 -0.00001 -0.00000 -0.00003 -0.00004 2.05266 R37 2.65266 0.00003 -0.00000 0.00000 0.00000 2.65266 R38 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R39 2.65017 -0.00001 -0.00000 -0.00002 -0.00003 2.65014 R40 2.61712 0.00001 0.00000 0.00001 0.00001 2.61713 R41 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R42 2.04953 0.00002 -0.00000 -0.00003 -0.00003 2.04950 R43 2.63742 -0.00002 -0.00000 -0.00000 -0.00000 2.63742 R44 2.63846 -0.00006 0.00000 -0.00006 -0.00005 2.63840 R45 2.62126 -0.00002 0.00000 0.00001 0.00001 2.62127 R46 2.04589 0.00001 -0.00000 0.00001 0.00001 2.04591 R47 2.62165 0.00002 -0.00000 0.00002 0.00001 2.62166 R48 2.62822 0.00001 -0.00000 0.00002 0.00002 2.62824 R49 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04820 R50 2.61791 -0.00001 0.00000 -0.00000 0.00000 2.61791 R51 2.04887 -0.00000 0.00000 0.00001 0.00001 2.04888 A1 1.55815 -0.00000 -0.00001 0.00003 0.00002 1.55817 A2 1.86275 0.00005 -0.00005 -0.00055 -0.00060 1.86215 A3 1.91418 0.00001 -0.00001 -0.00002 -0.00003 1.91415 A4 2.09361 0.00006 -0.00004 -0.00044 -0.00048 2.09313 A5 2.27003 -0.00007 0.00002 0.00025 0.00028 2.27031 A6 1.77321 -0.00002 -0.00000 -0.00001 -0.00001 1.77319 A7 1.77884 0.00002 -0.00000 0.00004 0.00003 1.77887 A8 1.95791 -0.00004 -0.00003 0.00009 0.00007 1.95797 A9 2.02561 0.00001 0.00001 -0.00000 0.00000 2.02561 A10 2.11299 -0.00000 -0.00000 0.00001 0.00001 2.11300 A11 2.14456 -0.00001 -0.00001 -0.00001 -0.00002 2.14454 A12 1.93281 -0.00002 0.00001 -0.00001 -0.00000 1.93281 A13 2.14044 0.00002 0.00001 0.00010 0.00011 2.14055 A14 2.20991 0.00000 -0.00002 -0.00010 -0.00012 2.20979 A15 1.95320 0.00011 0.00002 -0.00022 -0.00021 1.95300 A16 1.91022 -0.00006 0.00003 0.00032 0.00035 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-0.00004 -3.14153 D114 -0.00183 0.00000 -0.00001 -0.00001 -0.00001 -0.00184 D115 -0.00214 0.00000 -0.00003 -0.00004 -0.00006 -0.00221 D116 3.13751 0.00000 0.00000 -0.00004 -0.00004 3.13748 D117 0.00060 0.00000 0.00002 -0.00002 0.00000 0.00060 D118 3.14082 0.00000 0.00003 -0.00005 -0.00002 3.14079 D119 -3.13903 0.00000 -0.00001 -0.00002 -0.00003 -3.13905 D120 0.00119 -0.00000 -0.00000 -0.00005 -0.00005 0.00114 D121 3.12939 -0.00000 0.00004 -0.00005 -0.00000 3.12939 D122 0.00149 -0.00000 0.00002 0.00003 0.00005 0.00154 D123 -0.01086 0.00000 0.00004 -0.00001 0.00002 -0.01083 D124 -3.13876 -0.00000 0.00001 0.00006 0.00008 -3.13868 Item Value Threshold Converged? Maximum Force 0.000178 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.111841 0.000006 NO RMS Displacement 0.017770 0.000004 NO Predicted change in Energy=-9.548179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985503 7.924101 6.651803 2 9 0 -2.061081 10.809409 2.891997 3 9 0 2.294119 9.580703 -0.106209 4 8 0 1.079526 8.367740 4.358910 5 7 0 1.173034 11.078768 5.094116 6 7 0 2.165486 10.745100 5.960232 7 7 0 2.872525 12.338036 4.494185 8 7 0 -0.486337 7.361737 6.481469 9 7 0 3.758150 4.381318 12.085710 10 6 0 3.150478 11.533826 5.553532 11 6 0 1.620711 12.015225 4.227846 12 6 0 -0.076573 10.357503 5.118634 13 6 0 -0.067376 9.150941 4.143763 14 6 0 -1.357857 8.293588 4.351914 15 6 0 -1.362193 7.082436 3.419016 16 6 0 -1.473855 7.847696 5.779647 17 6 0 -2.203031 7.257113 8.023108 18 6 0 -0.873513 7.024342 7.760652 19 6 0 2.971344 4.834660 11.350219 20 6 0 0.109652 6.466576 8.690618 21 6 0 -0.205903 6.249576 10.040606 22 6 0 0.724883 5.715535 10.913713 23 6 0 2.009435 5.385118 10.454143 24 6 0 2.336723 5.602639 9.107933 25 6 0 1.396726 6.135863 8.241849 26 6 0 0.016254 9.661760 2.714280 27 6 0 1.125709 9.365879 1.920908 28 6 0 1.215756 9.880268 0.635845 29 6 0 0.233090 10.694634 0.091928 30 6 0 -0.878407 10.997051 0.871321 31 6 0 -0.966153 10.480229 2.153645 32 1 0 4.109867 11.530355 6.051802 33 1 0 1.001599 12.425844 3.440402 34 1 0 1.011724 8.015652 5.262230 35 1 0 -2.222825 8.925134 4.124115 36 1 0 -2.755845 7.061574 8.930595 37 1 0 -1.190423 6.512342 10.416846 38 1 0 0.471987 5.553580 11.956342 39 1 0 3.329886 5.349807 8.751579 40 1 0 1.649438 6.299014 7.199848 41 1 0 1.918197 8.746527 2.321522 42 1 0 0.342197 11.080031 -0.915206 43 1 0 -1.677755 11.628692 0.500368 44 1 0 -0.895678 11.039479 4.875895 45 1 0 -0.208742 10.007284 6.145095 46 1 0 -0.472456 6.473270 3.593118 47 1 0 -2.247453 6.463600 3.584683 48 1 0 -1.358897 7.401453 2.373394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828633 0.000000 3 F 8.734384 5.428326 0.000000 4 O 4.688138 4.239928 4.783702 0.000000 5 N 5.447177 3.921910 5.526700 2.810506 0.000000 6 N 5.913458 5.223224 6.178517 3.065189 1.358842 7 N 7.645562 5.407789 5.394541 4.358485 2.198623 8 N 2.567313 5.220208 7.486805 2.822982 4.300533 9 N 9.357110 12.637569 13.334912 9.097804 10.021030 10 C 7.203234 5.896516 6.048199 3.967375 2.080487 11 C 6.620428 4.098058 5.016414 3.689743 1.351958 12 C 4.090712 3.016687 5.789869 2.423407 1.443032 13 C 4.038671 2.879634 4.880945 1.405374 2.481593 14 C 2.841697 2.992530 5.904951 2.438520 3.835818 15 C 3.714088 3.828384 5.660138 2.915029 5.020359 16 C 1.746875 4.177929 7.200294 2.967944 4.232705 17 C 1.713946 6.242376 9.576493 5.043315 5.880634 18 C 2.549434 6.280195 8.857561 4.146195 5.266607 19 C 8.191690 11.513663 12.419070 8.058538 9.020068 20 C 3.982603 7.562822 9.584041 4.828952 5.944571 21 C 4.691929 8.679653 10.968335 6.198437 7.049136 22 C 6.067010 9.902378 11.783069 7.079931 7.926716 23 C 6.771531 10.157661 11.366838 6.849280 7.864293 24 C 6.304590 9.224370 10.036296 5.637336 6.888606 25 C 4.992992 7.900594 9.075369 4.489890 5.864348 26 C 5.247294 2.379916 3.626348 2.347305 3.001612 27 C 6.431341 3.630760 2.349582 2.634818 3.606310 28 C 7.594005 4.085485 1.342851 4.020884 4.616752 29 C 7.814548 3.621710 2.351157 4.933358 5.104208 30 C 6.877271 2.348842 3.609228 4.786445 4.695432 31 C 5.553827 1.361025 4.067611 3.675678 3.685206 32 H 7.981814 6.970275 6.709634 4.695848 3.121872 33 H 6.817313 3.506226 4.726932 4.161482 2.139806 34 H 4.232862 4.781759 5.737078 0.971881 3.071964 35 H 2.823642 2.257159 6.223198 3.357281 4.136532 36 H 2.447363 7.140982 10.654200 6.108719 6.803859 37 H 4.403512 8.708971 11.501807 6.730064 7.400650 38 H 6.761046 10.779727 12.846907 8.124628 8.837948 39 H 7.135838 9.654247 9.870852 5.785118 7.130922 40 H 4.942058 7.257354 8.035146 3.560247 5.244723 41 H 6.593481 4.518360 2.594426 2.235575 3.698904 42 H 8.848339 4.510407 2.590841 5.976326 6.066484 43 H 7.298928 2.556962 4.509764 5.755410 5.434329 44 H 4.150518 2.312347 6.092962 3.362572 2.080560 45 H 3.508106 3.828473 6.747228 2.745577 2.040083 46 H 4.216144 4.670910 5.567325 2.565951 5.115784 47 H 3.476349 4.404611 6.630602 3.910750 5.939519 48 H 4.606929 3.517978 4.923625 3.289664 5.228350 6 7 8 9 10 6 N 0.000000 7 N 2.277420 0.000000 8 N 4.330243 6.324145 0.000000 9 N 8.975287 11.032902 7.635842 0.000000 10 C 1.325784 1.358759 5.611936 9.705513 0.000000 11 C 2.216113 1.319917 5.583317 11.162043 2.080715 12 C 2.425974 3.606886 3.316601 9.947866 3.462186 13 C 3.290376 4.350102 2.973491 10.022897 4.245018 14 C 4.583726 5.854394 2.482519 10.064342 5.680503 15 C 5.684840 6.834483 3.197460 10.422357 6.688440 16 C 4.655358 6.380171 1.305336 8.896971 5.918035 17 C 5.958645 8.001896 2.309683 7.765991 7.283484 18 C 5.130407 7.275847 1.378423 6.866149 6.434232 19 C 8.039569 10.164428 6.484320 1.168558 8.860728 20 C 5.476059 7.727713 2.457001 5.402452 6.690662 21 C 6.517873 8.792544 3.739385 4.835964 7.702105 22 C 7.204779 9.469964 4.880761 3.514885 8.274514 23 C 6.996356 9.198319 5.090976 2.593767 7.945098 24 C 6.031770 8.181645 4.238208 3.518413 6.962395 25 C 5.200177 7.395263 2.854406 4.840456 6.280184 26 C 4.040920 4.299861 4.442344 11.388966 4.624862 27 C 4.393122 4.301957 5.235838 11.623201 4.689951 28 C 5.477136 4.865418 6.588736 12.953826 5.537241 29 C 6.178486 5.389551 7.242377 14.004814 6.248561 30 C 5.935131 5.384504 6.696491 13.821292 6.200254 31 C 4.936337 4.864671 5.355865 12.576235 5.442054 32 H 2.098959 2.146982 6.219895 9.361649 1.081071 33 H 3.244854 2.149078 6.091570 12.126595 3.143039 34 H 3.044382 4.768173 2.039200 8.204335 4.127551 35 H 5.093218 6.143895 3.319145 10.945562 6.141734 36 H 6.827219 8.899512 3.352459 7.718202 8.141882 37 H 7.002840 9.247927 4.087101 5.640455 8.228642 38 H 8.110065 10.367025 5.844831 3.491389 9.161530 39 H 6.185195 8.195726 4.874918 3.498258 6.964323 40 H 4.644420 6.729512 2.491382 5.656489 5.689177 41 H 4.158805 4.304665 5.000459 10.852642 4.442233 42 H 7.120969 6.103003 8.320035 15.018831 7.066607 43 H 6.735083 6.095801 7.443115 14.706925 6.989656 44 H 3.260854 4.003911 4.033760 10.861429 4.132184 45 H 2.493091 4.201442 2.681255 9.092779 3.736929 46 H 5.550721 6.811483 3.021942 9.715884 6.525190 47 H 6.591548 7.845404 3.507071 10.614642 7.662977 48 H 6.038762 6.839045 4.199907 11.385713 6.893783 11 12 13 14 15 11 C 0.000000 12 C 2.534229 0.000000 13 C 3.325783 1.551209 0.000000 14 C 4.768422 2.547409 1.563240 0.000000 15 C 5.821025 3.907375 2.545687 1.528793 0.000000 16 C 5.417815 2.947620 2.520465 1.500232 2.484084 17 C 7.187812 4.750812 4.816318 3.907207 4.683502 18 C 6.603847 4.327279 4.272490 3.669478 4.369438 19 C 10.203574 8.867031 8.932923 8.926502 9.313217 20 C 7.279226 5.285174 5.283090 4.931116 5.507758 21 C 8.388528 6.412301 6.573421 6.153552 6.773192 22 C 9.229812 7.468142 7.632949 7.351284 7.899038 23 C 9.103636 7.585756 7.636456 7.552155 7.983845 24 C 8.090067 6.659373 6.558439 6.596275 6.945183 25 C 7.122450 5.454111 5.294204 5.232122 5.636254 26 C 3.225518 2.504714 1.520313 2.538094 3.008268 27 C 3.547679 3.557281 2.531943 3.636990 3.694332 28 C 4.198155 4.689697 3.805763 4.790637 4.713780 29 C 4.557990 5.047506 4.346336 5.142336 5.163566 30 C 4.306801 4.369397 3.843797 4.433183 4.695637 31 C 3.653819 3.097995 2.556439 3.125255 3.647329 32 H 3.123750 4.446647 5.172194 6.577408 7.527217 33 H 1.082578 2.873491 3.516022 4.844938 5.842942 34 H 4.175811 2.586364 1.924658 2.553593 3.147033 35 H 4.932767 2.765347 2.167333 1.094949 2.152531 36 H 8.112259 5.707249 5.874272 4.943334 5.685087 37 H 8.745737 6.640555 6.897463 6.323311 7.023114 38 H 10.139136 8.374536 8.617906 8.287539 8.864962 39 H 8.234880 7.062526 6.871825 7.070915 7.311213 40 H 6.442724 4.876669 4.518915 4.597051 4.896770 41 H 3.795649 3.794494 2.725181 3.880744 3.838573 42 H 5.381465 6.091357 5.429761 6.196531 6.137686 43 H 4.992332 5.050553 4.691151 5.104867 5.411703 44 H 2.775655 1.093136 2.188304 2.833387 4.242443 45 H 3.324841 1.092586 2.181430 2.733627 4.161333 46 H 5.957978 4.191800 2.763553 2.161773 1.092257 47 H 6.796829 4.714679 3.505296 2.174598 1.092744 48 H 5.796891 4.233075 2.804093 2.170356 1.093210 16 17 18 19 20 16 C 0.000000 17 C 2.431791 0.000000 18 C 2.227713 1.375022 0.000000 19 C 7.737536 6.611513 5.697598 0.000000 20 C 3.590089 2.533579 1.463746 4.233900 0.000000 21 C 4.724137 3.012300 2.498831 3.716446 1.403258 22 C 5.978227 4.393717 3.769568 2.452155 2.425846 23 C 6.328390 5.211446 4.272392 1.425211 2.808691 24 C 5.535186 4.952121 3.760588 2.453646 2.424951 25 C 4.151271 3.776679 2.484941 3.719477 1.402613 26 C 3.861052 6.236282 5.763118 10.325352 6.777502 27 C 4.894126 7.263900 6.601689 10.623098 7.434198 28 C 6.150126 8.552234 7.955139 11.972387 8.817943 29 C 6.585504 8.980805 8.573503 12.984084 9.582754 30 C 5.862138 8.178620 7.952693 12.751586 9.090812 31 C 4.509532 6.809475 6.587130 11.487093 7.745888 32 H 6.694326 7.873966 6.932417 8.614046 6.971867 33 H 5.706082 7.614895 7.166368 11.138724 7.992071 34 H 2.544412 4.304937 3.283128 7.142998 3.868748 35 H 2.112490 4.240853 4.319498 9.794282 5.686643 36 H 3.491412 1.080449 2.216602 6.604121 2.936441 37 H 4.833955 2.703709 2.723589 4.583242 2.161516 38 H 6.870286 5.052532 4.645140 2.670397 3.410250 39 H 6.176388 5.897598 4.631907 2.673360 3.408929 40 H 3.764352 4.054286 2.684378 4.595361 2.149747 41 H 4.926717 7.191033 6.351669 9.895918 7.002456 42 H 7.652913 10.049196 9.653863 14.012770 10.658794 43 H 6.496791 8.716550 8.634731 13.619554 9.844920 44 H 3.367274 5.091210 4.944051 9.765782 6.039391 45 H 2.529403 3.881696 3.456862 7.997644 4.372376 46 H 2.769974 4.820177 4.222898 8.643923 5.130633 47 H 2.707774 4.509019 4.431801 9.496991 5.623746 48 H 3.437282 5.714251 5.422210 10.291880 6.552705 21 22 23 24 25 21 C 0.000000 22 C 1.383430 0.000000 23 C 2.413715 1.403728 0.000000 24 C 2.784485 2.423142 1.402395 0.000000 25 C 2.411820 2.786917 2.415217 1.384928 0.000000 26 C 8.085011 9.127188 9.064652 7.920849 6.700125 27 C 8.798524 9.713713 9.457459 8.202552 7.103573 28 C 10.180990 11.100474 10.827523 9.556723 8.479659 29 C 10.905386 11.922430 11.778024 10.566080 9.410508 30 C 10.347298 11.459259 11.474489 10.357535 9.117679 31 C 8.982236 10.114382 10.183936 9.113836 7.843657 32 H 7.900826 8.301111 7.845786 6.900855 6.423238 33 H 9.119596 10.047647 9.988999 8.969927 7.922997 34 H 5.237797 6.108361 5.905175 4.729449 3.544004 35 H 6.799372 8.067785 8.397202 7.527742 6.151172 36 H 2.897183 4.226115 5.276324 5.300395 4.309890 37 H 1.086224 2.133114 3.392803 3.870603 3.400836 38 H 2.148020 1.085016 2.156091 3.404861 3.871905 39 H 3.869493 3.405087 2.154892 1.085027 2.148212 40 H 3.393323 3.871440 3.399300 2.144316 1.084550 41 H 8.386347 9.188942 8.800393 7.490966 6.491361 42 H 11.985972 12.994137 12.824734 11.594968 10.459851 43 H 11.050673 12.213757 12.314837 11.248090 9.977682 44 H 7.077655 8.211325 8.457442 7.610374 6.374183 45 H 5.412521 6.483093 6.697210 5.887164 4.686343 46 H 6.456871 7.456466 7.376823 6.250014 5.021791 47 H 6.774413 7.944122 8.153140 7.229261 5.922554 48 H 7.838518 8.951062 8.983861 7.889700 6.605599 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.409656 1.387116 0.000000 29 C 2.826761 2.430540 1.387325 0.000000 30 C 2.445387 2.789056 2.384990 1.390804 0.000000 31 C 1.396183 2.381560 2.724775 2.394751 1.385337 32 H 5.602533 5.536645 6.358558 7.158766 7.211427 33 H 3.022965 3.418720 3.793594 3.847073 3.489420 34 H 3.192598 3.605626 4.992180 5.874968 5.633953 35 H 2.746584 4.032500 4.990405 5.041942 4.084234 36 H 7.286156 8.337385 9.618811 10.012736 9.163223 37 H 8.408592 9.256786 10.620762 11.230400 10.551162 38 H 10.124255 10.755041 12.141955 12.932588 12.423069 39 H 8.125398 8.224677 9.532039 10.637053 10.568802 40 H 5.839150 6.127574 7.489966 8.476440 8.277186 41 H 2.146927 1.082648 2.149487 3.406728 3.871555 42 H 3.910358 3.405253 2.146695 1.083860 2.165280 43 H 3.411729 3.872682 3.383452 2.165783 1.084220 44 H 2.720718 3.952073 4.876468 4.927410 4.004836 45 H 3.455503 4.476149 5.691850 6.108068 5.407475 46 H 3.343301 3.703729 4.816966 5.529561 5.295052 47 H 4.013750 4.750746 5.688856 6.021136 5.457911 48 H 2.667625 3.199527 3.973970 4.310980 3.926247 31 32 33 34 35 31 C 0.000000 32 H 6.485706 0.000000 33 H 3.051755 4.157240 0.000000 34 H 4.432770 4.751321 4.771682 0.000000 35 H 2.807187 7.113800 4.808257 3.547502 0.000000 36 H 7.798542 8.683056 8.546109 5.344318 5.182588 37 H 9.169237 8.504536 9.404532 5.803400 6.818056 38 H 11.064944 9.155305 10.955808 7.152918 8.942772 39 H 9.397336 6.789429 9.148761 4.965497 8.064056 40 H 7.056065 5.893951 7.217421 2.666062 5.599202 41 H 3.369478 5.144716 3.953405 3.162853 4.519879 42 H 3.389600 7.933305 4.606228 6.928160 6.051254 43 H 2.135104 8.020266 4.056869 6.554593 4.553885 44 H 2.779995 5.165191 2.753598 3.595965 2.607095 45 H 4.090113 4.580266 3.824882 2.497115 3.051547 46 H 4.286204 7.253753 6.134273 2.714345 3.058985 47 H 4.452292 8.495540 6.791576 3.980611 2.520068 48 H 3.111495 7.777268 5.652870 3.787144 2.476489 36 37 38 39 40 36 H 0.000000 37 H 2.227362 0.000000 38 H 4.674194 2.460260 0.000000 39 H 6.324422 4.955582 4.298792 0.000000 40 H 4.794111 4.296440 4.956440 2.476443 0.000000 41 H 8.268348 8.954851 10.252618 7.407848 5.464487 42 H 11.076356 12.313736 14.008399 11.627919 9.509001 43 H 9.648294 11.169202 13.144113 11.514485 9.184700 44 H 5.977001 7.161284 9.060813 8.077666 5.860920 45 H 4.787896 5.605905 7.353194 6.403729 4.279790 46 H 5.835120 6.861505 8.466481 6.506127 4.188233 47 H 5.403222 6.913619 8.849190 7.684013 5.318107 48 H 6.712963 8.094196 9.929736 8.177725 5.793109 41 42 43 44 45 41 H 0.000000 42 H 4.290154 0.000000 43 H 4.955234 2.526872 0.000000 44 H 4.438506 5.922062 4.483754 0.000000 45 H 4.553360 7.162553 6.053916 1.774310 0.000000 46 H 3.535517 6.496992 6.131577 4.761817 4.367080 47 H 4.915279 6.947426 6.042825 4.942994 4.823872 48 H 3.542775 5.219247 4.634592 4.439855 4.726408 46 47 48 46 H 0.000000 47 H 1.775043 0.000000 48 H 1.770602 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): 0.2371541 0.0731566 0.0649099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8919897035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3127.8873552500 Hartrees. 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-54107.chk" B after Tr= 0.003517 -0.007158 0.008276 Rot= 1.000000 0.000260 -0.000012 -0.000107 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401694 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025589 -0.000026800 -0.000053872 2 9 -0.000029895 -0.000004142 0.000021691 3 9 0.000007281 0.000003893 0.000003935 4 8 0.000124660 0.000041378 0.000044885 5 7 0.000012507 -0.000123953 0.000067419 6 7 0.000065331 0.000002468 -0.000017739 7 7 -0.000031865 0.000014359 -0.000026122 8 7 -0.000075461 -0.000040551 -0.000012387 9 7 -0.000008300 0.000001367 0.000016513 10 6 -0.000023294 -0.000003486 0.000058879 11 6 -0.000026241 0.000088866 -0.000014339 12 6 0.000028978 -0.000018062 -0.000072348 13 6 -0.000164381 0.000070531 0.000031766 14 6 0.000011069 0.000221523 0.000007480 15 6 -0.000043592 -0.000056776 -0.000013112 16 6 0.000135761 -0.000091464 0.000065877 17 6 -0.000072368 -0.000021962 0.000011610 18 6 0.000077222 0.000015073 -0.000026905 19 6 0.000016475 -0.000003052 -0.000040303 20 6 0.000000022 -0.000018730 -0.000027939 21 6 -0.000003772 -0.000013159 0.000030090 22 6 -0.000042078 0.000023209 -0.000020492 23 6 0.000014538 -0.000008099 0.000011551 24 6 0.000018151 -0.000001411 0.000008742 25 6 -0.000058474 0.000021846 0.000019574 26 6 0.000023092 -0.000036527 -0.000004964 27 6 -0.000001379 -0.000009173 0.000008812 28 6 0.000004050 -0.000004969 0.000014267 29 6 -0.000008494 0.000010020 0.000001911 30 6 -0.000009158 -0.000008185 0.000003790 31 6 0.000025806 -0.000020004 -0.000003759 32 1 0.000001089 -0.000003482 -0.000002795 33 1 -0.000004164 -0.000006626 -0.000009306 34 1 -0.000009888 -0.000039062 -0.000062843 35 1 -0.000019464 -0.000002727 0.000000366 36 1 0.000029884 0.000042591 0.000005883 37 1 0.000013702 -0.000012580 0.000018190 38 1 -0.000005930 0.000002029 -0.000003442 39 1 -0.000000354 -0.000001491 -0.000001924 40 1 0.000013367 0.000022108 -0.000010374 41 1 0.000002270 -0.000004847 0.000007394 42 1 0.000001124 -0.000003730 0.000003758 43 1 0.000003026 -0.000002313 -0.000001143 44 1 0.000011013 0.000026788 -0.000026207 45 1 0.000012411 -0.000012900 -0.000016952 46 1 0.000003602 0.000000616 -0.000000152 47 1 0.000009794 -0.000002693 0.000004629 48 1 -0.000002085 -0.000005710 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221523 RMS 0.000040703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144359 RMS 0.000028186 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.77D-06 DEPred=-9.55D-07 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 1.8755D-01 1.3539D-01 Trust test= 1.86D+00 RLast= 4.51D-02 DXMaxT set to 1.35D-01 ITU= 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00027 0.00263 0.00387 0.00885 0.00978 Eigenvalues --- 0.01160 0.01219 0.01367 0.01588 0.01695 Eigenvalues --- 0.01755 0.01773 0.01806 0.01832 0.02043 Eigenvalues --- 0.02050 0.02087 0.02110 0.02127 0.02144 Eigenvalues --- 0.02165 0.02174 0.02176 0.02198 0.02207 Eigenvalues --- 0.02218 0.02225 0.02232 0.02245 0.02249 Eigenvalues --- 0.02256 0.02279 0.02358 0.02479 0.02491 Eigenvalues --- 0.02577 0.02756 0.03670 0.04530 0.04689 Eigenvalues --- 0.05053 0.05409 0.05578 0.05654 0.05678 Eigenvalues --- 0.05892 0.07115 0.08640 0.09481 0.12875 Eigenvalues --- 0.15918 0.15984 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16028 0.16075 0.16369 0.17650 Eigenvalues --- 0.19194 0.19502 0.21324 0.22035 0.22424 Eigenvalues --- 0.22723 0.22993 0.23243 0.23514 0.23666 Eigenvalues --- 0.23885 0.24011 0.24210 0.24698 0.24993 Eigenvalues --- 0.24998 0.25001 0.25045 0.25696 0.26008 Eigenvalues --- 0.26312 0.27910 0.28745 0.29837 0.30217 Eigenvalues --- 0.30504 0.32714 0.33742 0.34422 0.34469 Eigenvalues --- 0.34506 0.34565 0.34647 0.35035 0.35256 Eigenvalues --- 0.35394 0.35396 0.35474 0.35493 0.35538 Eigenvalues --- 0.35676 0.35742 0.35868 0.35956 0.36648 Eigenvalues --- 0.38277 0.41073 0.41618 0.41736 0.42326 Eigenvalues --- 0.43075 0.43728 0.45120 0.45174 0.45988 Eigenvalues --- 0.46540 0.46748 0.46890 0.47061 0.47321 Eigenvalues --- 0.47703 0.48066 0.48551 0.49488 0.50747 Eigenvalues --- 0.52889 0.53149 0.54954 0.56574 0.57596 Eigenvalues --- 0.61022 0.63862 1.22353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.94657357D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.76731 -0.78227 -0.98504 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03850726 RMS(Int)= 0.00044694 Iteration 2 RMS(Cart)= 0.00079658 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00000 0.00002 0.00001 0.00003 3.30115 R2 3.23889 -0.00001 -0.00039 0.00005 -0.00034 3.23855 R3 2.57197 0.00003 -0.00014 0.00004 -0.00009 2.57187 R4 2.53762 0.00000 0.00001 -0.00000 0.00000 2.53762 R5 2.65577 0.00009 0.00007 0.00007 0.00014 2.65591 R6 1.83659 -0.00004 -0.00004 -0.00002 -0.00006 1.83653 R7 2.56784 0.00003 0.00026 -0.00002 0.00025 2.56809 R8 2.55483 0.00004 -0.00015 0.00004 -0.00011 2.55472 R9 2.72694 -0.00002 0.00007 -0.00003 0.00004 2.72697 R10 2.50537 -0.00002 0.00001 0.00000 0.00001 2.50538 R11 2.56768 0.00004 -0.00020 0.00005 -0.00015 2.56753 R12 2.49428 -0.00002 0.00008 -0.00001 0.00006 2.49435 R13 2.46673 -0.00006 -0.00010 -0.00004 -0.00014 2.46659 R14 2.60484 -0.00001 0.00020 -0.00000 0.00020 2.60504 R15 2.20826 0.00000 -0.00000 0.00000 -0.00000 2.20825 R16 2.04293 0.00000 0.00004 -0.00001 0.00003 2.04296 R17 2.04578 0.00001 0.00000 0.00001 0.00001 2.04579 R18 2.93136 -0.00008 0.00025 -0.00005 0.00020 2.93156 R19 2.06573 0.00001 -0.00002 0.00001 -0.00002 2.06571 R20 2.06469 -0.00001 -0.00020 -0.00002 -0.00023 2.06446 R21 2.95410 -0.00001 -0.00110 -0.00000 -0.00111 2.95299 R22 2.87298 -0.00008 0.00003 0.00001 0.00004 2.87302 R23 2.88900 0.00005 0.00034 0.00011 0.00045 2.88945 R24 2.83503 0.00003 0.00050 0.00007 0.00057 2.83560 R25 2.06915 0.00001 0.00018 -0.00005 0.00013 2.06928 R26 2.06407 0.00000 0.00003 0.00002 0.00006 2.06412 R27 2.06499 -0.00000 0.00007 -0.00001 0.00006 2.06505 R28 2.06587 -0.00000 0.00004 -0.00001 0.00003 2.06589 R29 2.59841 0.00004 0.00002 0.00002 0.00004 2.59846 R30 2.04175 -0.00002 -0.00005 -0.00002 -0.00007 2.04168 R31 2.76608 -0.00003 0.00013 0.00000 0.00014 2.76621 R32 2.69326 -0.00001 -0.00002 -0.00001 -0.00003 2.69323 R33 2.65177 0.00003 0.00024 -0.00000 0.00024 2.65201 R34 2.65055 -0.00004 -0.00007 0.00001 -0.00006 2.65049 R35 2.61430 -0.00003 -0.00014 -0.00002 -0.00016 2.61414 R36 2.05266 -0.00001 -0.00008 -0.00000 -0.00008 2.05259 R37 2.65266 0.00003 -0.00001 0.00001 -0.00000 2.65266 R38 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R39 2.65014 -0.00001 -0.00005 -0.00001 -0.00006 2.65008 R40 2.61713 0.00001 0.00001 0.00002 0.00003 2.61717 R41 2.05040 0.00000 0.00001 -0.00000 0.00000 2.05041 R42 2.04950 0.00002 -0.00008 -0.00002 -0.00010 2.04941 R43 2.63742 -0.00002 -0.00001 -0.00002 -0.00003 2.63739 R44 2.63840 -0.00003 -0.00009 0.00005 -0.00003 2.63837 R45 2.62127 -0.00002 0.00003 -0.00001 0.00002 2.62129 R46 2.04591 0.00001 0.00004 0.00000 0.00004 2.04595 R47 2.62166 0.00001 0.00002 -0.00000 0.00002 2.62168 R48 2.62824 0.00001 0.00005 -0.00002 0.00003 2.62827 R49 2.04820 -0.00000 0.00001 -0.00000 0.00001 2.04821 R50 2.61791 -0.00001 0.00001 -0.00000 0.00000 2.61791 R51 2.04888 -0.00000 0.00002 -0.00000 0.00002 2.04890 A1 1.55817 -0.00001 0.00004 -0.00002 0.00002 1.55820 A2 1.86215 0.00003 -0.00129 -0.00013 -0.00142 1.86073 A3 1.91415 0.00000 -0.00006 -0.00002 -0.00009 1.91406 A4 2.09313 0.00010 -0.00118 0.00035 -0.00084 2.09229 A5 2.27031 -0.00010 0.00071 -0.00023 0.00048 2.27079 A6 1.77319 -0.00001 -0.00001 0.00000 -0.00001 1.77318 A7 1.77887 0.00001 0.00009 -0.00005 0.00004 1.77891 A8 1.95797 -0.00001 0.00017 0.00006 0.00023 1.95820 A9 2.02561 0.00001 -0.00002 0.00002 0.00001 2.02562 A10 2.11300 -0.00000 0.00004 -0.00000 0.00003 2.11304 A11 2.14454 -0.00000 -0.00002 -0.00002 -0.00004 2.14450 A12 1.93281 -0.00001 -0.00001 0.00004 0.00004 1.93285 A13 2.14055 0.00000 0.00024 -0.00009 0.00015 2.14070 A14 2.20979 0.00001 -0.00025 0.00005 -0.00020 2.20959 A15 1.95300 0.00011 -0.00060 0.00021 -0.00039 1.95260 A16 1.91057 -0.00007 0.00091 -0.00027 0.00064 1.91121 A17 1.85556 -0.00002 -0.00052 0.00010 -0.00042 1.85514 A18 1.92853 -0.00000 -0.00013 -0.00001 -0.00015 1.92838 A19 1.91965 -0.00006 0.00011 -0.00007 0.00004 1.91969 A20 1.89436 0.00003 0.00025 0.00005 0.00029 1.89466 A21 1.91995 -0.00003 0.00048 -0.00006 0.00043 1.92037 A22 1.92587 0.00007 -0.00026 -0.00001 -0.00027 1.92561 A23 1.86116 -0.00005 0.00012 -0.00026 -0.00013 1.86102 A24 1.91561 -0.00003 -0.00003 0.00012 0.00009 1.91570 A25 1.90699 0.00007 -0.00087 0.00020 -0.00067 1.90632 A26 1.93359 -0.00004 0.00055 -0.00001 0.00054 1.93412 A27 1.93433 0.00002 0.00015 0.00004 0.00019 1.93453 A28 1.93216 0.00006 0.00155 0.00024 0.00179 1.93395 A29 1.88398 -0.00001 0.00046 -0.00003 0.00043 1.88441 A30 1.92309 -0.00007 -0.00090 -0.00011 -0.00100 1.92208 A31 1.90472 0.00001 -0.00067 -0.00006 -0.00073 1.90399 A32 1.88424 -0.00000 -0.00062 -0.00009 -0.00071 1.88353 A33 1.92012 -0.00000 -0.00016 -0.00002 -0.00018 1.91994 A34 1.93739 -0.00000 0.00020 -0.00003 0.00016 1.93755 A35 1.93100 0.00001 -0.00010 0.00008 -0.00002 1.93098 A36 1.89643 -0.00000 0.00010 -0.00002 0.00008 1.89651 A37 1.88889 -0.00000 0.00009 -0.00002 0.00007 1.88895 A38 1.88884 -0.00000 -0.00013 0.00001 -0.00012 1.88872 A39 1.98504 0.00003 -0.00012 -0.00000 -0.00013 1.98491 A40 2.12828 -0.00014 -0.00206 -0.00016 -0.00223 2.12605 A41 2.16981 0.00012 0.00214 0.00016 0.00229 2.17210 A42 1.93327 -0.00002 0.00022 0.00003 0.00024 1.93351 A43 2.10464 0.00002 -0.00075 0.00007 -0.00068 2.10396 A44 2.24516 -0.00000 0.00061 -0.00011 0.00050 2.24566 A45 1.99027 0.00001 -0.00032 -0.00005 -0.00036 1.98991 A46 2.08771 -0.00001 0.00045 0.00005 0.00050 2.08821 A47 2.20519 -0.00000 -0.00013 0.00000 -0.00013 2.20506 A48 2.11659 0.00004 -0.00014 -0.00004 -0.00018 2.11641 A49 2.09777 -0.00005 0.00065 0.00005 0.00070 2.09847 A50 2.06882 0.00001 -0.00050 -0.00001 -0.00051 2.06831 A51 2.11245 -0.00001 0.00036 -0.00002 0.00034 2.11280 A52 2.09397 0.00003 0.00035 0.00004 0.00038 2.09436 A53 2.07670 -0.00002 -0.00069 -0.00002 -0.00071 2.07599 A54 2.09431 0.00001 -0.00001 0.00004 0.00003 2.09434 A55 2.10280 -0.00001 -0.00005 -0.00003 -0.00008 2.10273 A56 2.08606 0.00000 0.00006 -0.00000 0.00005 2.08611 A57 2.09751 0.00001 0.00014 0.00004 0.00019 2.09769 A58 2.10126 -0.00001 0.00007 -0.00003 0.00004 2.10130 A59 2.08441 -0.00000 -0.00021 -0.00001 -0.00022 2.08419 A60 2.09627 -0.00001 0.00014 -0.00003 0.00012 2.09639 A61 2.08604 0.00001 -0.00004 0.00002 -0.00002 2.08602 A62 2.10087 0.00000 -0.00010 0.00001 -0.00009 2.10078 A63 2.11008 0.00001 0.00022 0.00003 0.00025 2.11033 A64 2.07801 -0.00000 0.00037 -0.00000 0.00036 2.07838 A65 2.09508 -0.00001 -0.00058 -0.00002 -0.00061 2.09448 A66 2.10249 -0.00003 0.00005 -0.00011 -0.00006 2.10243 A67 2.13627 -0.00001 -0.00015 0.00011 -0.00004 2.13624 A68 2.04357 0.00004 0.00006 -0.00000 0.00006 2.04363 A69 2.09396 -0.00002 -0.00000 -0.00002 -0.00002 2.09394 A70 2.08612 0.00000 -0.00010 -0.00001 -0.00011 2.08601 A71 2.10300 0.00001 0.00010 0.00003 0.00012 2.10312 A72 2.07299 -0.00000 0.00005 -0.00001 0.00004 2.07303 A73 2.07499 0.00001 -0.00001 -0.00001 -0.00002 2.07497 A74 2.13520 -0.00001 -0.00004 0.00002 -0.00002 2.13518 A75 2.06463 0.00001 -0.00000 0.00001 0.00001 2.06464 A76 2.09640 -0.00001 -0.00000 -0.00001 -0.00001 2.09639 A77 2.12216 -0.00000 0.00000 -0.00001 -0.00001 2.12216 A78 2.08084 -0.00001 0.00002 -0.00002 -0.00000 2.08084 A79 2.12250 0.00000 0.00001 -0.00001 -0.00001 2.12250 A80 2.07984 0.00001 -0.00002 0.00003 0.00001 2.07984 A81 2.08290 -0.00000 -0.00014 0.00008 -0.00006 2.08284 A82 2.05204 0.00002 0.00017 -0.00009 0.00008 2.05212 A83 2.14816 -0.00001 -0.00004 0.00001 -0.00003 2.14813 A84 3.14011 -0.00004 0.00075 -0.00233 -0.00158 3.13852 A85 3.14401 -0.00000 -0.00015 -0.00016 -0.00032 3.14369 D1 -0.00128 0.00002 -0.00132 0.00140 0.00008 -0.00120 D2 3.12954 0.00002 -0.00606 0.00035 -0.00570 3.12385 D3 0.00582 -0.00001 0.00146 -0.00137 0.00009 0.00591 D4 -3.12092 -0.00003 -0.00347 -0.00095 -0.00441 -3.12533 D5 1.10901 0.00002 -0.01013 0.00132 -0.00881 1.10020 D6 -1.00705 0.00002 -0.01024 0.00121 -0.00903 -1.01609 D7 -3.10819 0.00006 -0.01083 0.00138 -0.00945 -3.11764 D8 0.01379 0.00001 0.00061 0.00021 0.00083 0.01462 D9 3.05306 0.00002 -0.00426 0.00111 -0.00315 3.04991 D10 -0.01711 -0.00000 -0.00094 -0.00000 -0.00094 -0.01805 D11 3.13269 0.00000 0.00053 -0.00023 0.00030 3.13299 D12 -3.04275 -0.00003 0.00474 -0.00107 0.00368 -3.03907 D13 0.10705 -0.00003 0.00621 -0.00130 0.00491 0.11196 D14 -1.59465 0.00003 -0.00237 0.00079 -0.00158 -1.59622 D15 2.54451 -0.00000 -0.00243 0.00085 -0.00158 2.54293 D16 0.50151 0.00001 -0.00290 0.00088 -0.00202 0.49949 D17 1.42091 0.00005 -0.00846 0.00192 -0.00654 1.41437 D18 -0.72311 0.00002 -0.00853 0.00198 -0.00654 -0.72966 D19 -2.76612 0.00003 -0.00900 0.00201 -0.00698 -2.77310 D20 -0.00675 -0.00001 -0.00012 -0.00037 -0.00049 -0.00724 D21 3.12676 0.00001 -0.00044 -0.00004 -0.00049 3.12627 D22 -0.00296 0.00001 -0.00041 0.00037 -0.00005 -0.00301 D23 -3.13632 -0.00001 -0.00009 0.00004 -0.00005 -3.13636 D24 0.01185 -0.00000 0.00079 -0.00020 0.00059 0.01244 D25 -3.13835 -0.00001 -0.00075 0.00004 -0.00071 -3.13906 D26 -0.00367 -0.00003 0.00079 -0.00102 -0.00023 -0.00390 D27 -3.13420 -0.00003 0.00568 0.00006 0.00575 -3.12844 D28 0.00838 0.00002 0.00037 -0.00007 0.00030 0.00868 D29 -3.13827 0.00002 0.00186 0.00037 0.00224 -3.13603 D30 0.88353 -0.00002 -0.00678 0.00067 -0.00611 0.87741 D31 3.00572 0.00004 -0.00681 0.00070 -0.00611 2.99962 D32 -1.15401 0.00002 -0.00670 0.00089 -0.00581 -1.15981 D33 3.01733 -0.00002 -0.00612 0.00045 -0.00567 3.01166 D34 -1.14366 0.00003 -0.00615 0.00049 -0.00566 -1.14932 D35 0.97979 0.00001 -0.00604 0.00068 -0.00536 0.97443 D36 -1.17474 -0.00003 -0.00583 0.00046 -0.00537 -1.18010 D37 0.94746 0.00003 -0.00586 0.00050 -0.00536 0.94210 D38 3.07091 0.00001 -0.00575 0.00069 -0.00506 3.06585 D39 -1.00555 0.00003 -0.00250 0.00016 -0.00233 -1.00788 D40 1.13386 -0.00001 -0.00246 0.00022 -0.00224 1.13162 D41 -3.09050 0.00002 -0.00206 0.00023 -0.00182 -3.09232 D42 -3.12419 0.00003 -0.00291 0.00016 -0.00275 -3.12695 D43 -0.98478 0.00000 -0.00288 0.00022 -0.00266 -0.98744 D44 1.07404 0.00002 -0.00247 0.00023 -0.00224 1.07180 D45 1.05154 -0.00001 -0.00217 -0.00016 -0.00233 1.04921 D46 -3.09223 -0.00004 -0.00213 -0.00010 -0.00224 -3.09447 D47 -1.03341 -0.00002 -0.00173 -0.00009 -0.00182 -1.03523 D48 -0.04590 0.00001 -0.00017 0.00001 -0.00016 -0.04606 D49 3.14139 0.00000 0.00077 0.00001 0.00078 -3.14102 D50 2.02856 -0.00001 0.00001 -0.00009 -0.00008 2.02848 D51 -1.06734 -0.00002 0.00095 -0.00009 0.00086 -1.06648 D52 -2.14207 -0.00003 -0.00024 0.00018 -0.00006 -2.14213 D53 1.04522 -0.00004 0.00070 0.00018 0.00088 1.04610 D54 1.01003 0.00002 -0.00032 -0.00032 -0.00063 1.00940 D55 3.10970 0.00001 -0.00016 -0.00038 -0.00054 3.10916 D56 -1.07615 0.00001 -0.00026 -0.00034 -0.00060 -1.07675 D57 -1.13464 -0.00003 -0.00177 -0.00058 -0.00235 -1.13699 D58 0.96503 -0.00004 -0.00161 -0.00064 -0.00225 0.96278 D59 3.06236 -0.00003 -0.00171 -0.00060 -0.00231 3.06006 D60 3.08250 0.00001 -0.00007 -0.00037 -0.00045 3.08205 D61 -1.10102 0.00001 0.00008 -0.00043 -0.00035 -1.10137 D62 0.99631 0.00001 -0.00002 -0.00039 -0.00041 0.99591 D63 2.37147 0.00001 0.03322 0.00055 0.03377 2.40524 D64 -0.78206 0.00001 0.02795 -0.00061 0.02734 -0.75472 D65 -1.76577 0.00003 0.03385 0.00070 0.03455 -1.73122 D66 1.36388 0.00003 0.02859 -0.00047 0.02812 1.39200 D67 0.31281 -0.00001 0.03215 0.00051 0.03266 0.34547 D68 -2.84072 -0.00001 0.02688 -0.00066 0.02623 -2.81449 D69 -0.00922 0.00000 -0.00136 0.00112 -0.00024 -0.00946 D70 3.13783 0.00000 -0.00297 0.00065 -0.00233 3.13550 D71 3.11600 0.00002 0.00406 0.00066 0.00472 3.12072 D72 -0.02013 0.00002 0.00244 0.00019 0.00263 -0.01750 D73 3.01665 0.00002 0.02502 0.00094 0.02596 3.04261 D74 -0.12556 0.00003 0.02580 0.00091 0.02671 -0.09885 D75 -0.13068 0.00003 0.02671 0.00144 0.02815 -0.10253 D76 3.01030 0.00003 0.02749 0.00141 0.02890 3.03920 D77 3.13556 -0.00000 0.00143 0.00004 0.00147 3.13703 D78 -0.01799 0.00000 0.00353 0.00012 0.00365 -0.01433 D79 -0.00542 -0.00001 0.00066 0.00007 0.00073 -0.00470 D80 3.12421 -0.00000 0.00276 0.00015 0.00291 3.12713 D81 -3.13734 0.00000 -0.00147 0.00000 -0.00146 -3.13881 D82 -0.00059 0.00001 -0.00044 0.00016 -0.00028 -0.00087 D83 0.00365 0.00001 -0.00070 -0.00003 -0.00073 0.00292 D84 3.14040 0.00001 0.00032 0.00013 0.00045 3.14085 D85 0.00308 0.00000 -0.00009 -0.00012 -0.00021 0.00287 D86 3.13918 0.00000 0.00063 0.00003 0.00066 3.13984 D87 -3.12667 -0.00000 -0.00218 -0.00020 -0.00238 -3.12905 D88 0.00942 -0.00000 -0.00146 -0.00006 -0.00151 0.00791 D89 -3.14153 0.00000 -0.00021 0.00019 -0.00002 -3.14156 D90 0.00110 0.00000 -0.00045 0.00013 -0.00031 0.00079 D91 0.00551 0.00000 -0.00092 0.00004 -0.00088 0.00462 D92 -3.13504 0.00000 -0.00116 -0.00002 -0.00117 -3.13622 D93 3.13979 -0.00000 0.00016 -0.00015 0.00002 3.13980 D94 -0.00127 -0.00000 -0.00034 -0.00006 -0.00039 -0.00167 D95 -0.00285 -0.00000 0.00040 -0.00009 0.00031 -0.00254 D96 3.13927 -0.00000 -0.00010 -0.00000 -0.00010 3.13917 D97 0.00044 -0.00000 0.00018 0.00004 0.00022 0.00066 D98 -3.13626 -0.00001 -0.00086 -0.00012 -0.00097 -3.13724 D99 3.14150 -0.00000 0.00069 -0.00005 0.00064 -3.14105 D100 0.00479 -0.00001 -0.00035 -0.00021 -0.00056 0.00423 D101 -3.09782 -0.00000 0.00078 -0.00000 0.00078 -3.09704 D102 0.02778 -0.00000 0.00059 0.00004 0.00063 0.02841 D103 0.00044 0.00001 -0.00011 0.00000 -0.00011 0.00032 D104 3.12604 0.00000 -0.00030 0.00005 -0.00026 3.12578 D105 -0.03232 -0.00000 -0.00080 0.00014 -0.00066 -0.03298 D106 3.09530 0.00001 -0.00100 0.00009 -0.00091 3.09439 D107 -3.12967 -0.00001 0.00011 0.00014 0.00025 -3.12942 D108 -0.00205 -0.00000 -0.00009 0.00009 0.00000 -0.00205 D109 3.14101 -0.00001 0.00016 -0.00004 0.00012 3.14113 D110 0.00169 -0.00001 0.00024 -0.00009 0.00015 0.00184 D111 0.01557 -0.00000 0.00036 -0.00008 0.00028 0.01584 D112 -3.12376 -0.00000 0.00044 -0.00014 0.00030 -3.12345 D113 -3.14153 0.00000 -0.00008 0.00003 -0.00005 -3.14158 D114 -0.00184 0.00000 -0.00006 0.00002 -0.00004 -0.00188 D115 -0.00221 0.00000 -0.00017 0.00009 -0.00008 -0.00229 D116 3.13748 0.00000 -0.00014 0.00007 -0.00007 3.13741 D117 0.00060 0.00000 -0.00004 0.00000 -0.00003 0.00057 D118 3.14079 0.00000 -0.00008 -0.00004 -0.00013 3.14066 D119 -3.13905 0.00000 -0.00006 0.00002 -0.00004 -3.13909 D120 0.00114 0.00000 -0.00011 -0.00003 -0.00014 0.00100 D121 3.12939 0.00000 -0.00004 -0.00014 -0.00018 3.12922 D122 0.00154 -0.00000 0.00016 -0.00009 0.00007 0.00161 D123 -0.01083 0.00001 0.00001 -0.00009 -0.00008 -0.01092 D124 -3.13868 -0.00000 0.00021 -0.00005 0.00016 -3.13852 Item Value Threshold Converged? Maximum Force 0.000144 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.244592 0.000006 NO RMS Displacement 0.038670 0.000004 NO Predicted change in Energy=-1.845990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999901 7.883575 6.638031 2 9 0 -2.055965 10.827848 2.905320 3 9 0 2.274766 9.575325 -0.118337 4 8 0 1.070016 8.352506 4.346548 5 7 0 1.192684 11.055254 5.097134 6 7 0 2.179974 10.706648 5.963470 7 7 0 2.911192 12.288582 4.497460 8 7 0 -0.489108 7.371759 6.482176 9 7 0 3.771992 4.445337 12.104299 10 6 0 3.176711 11.480641 5.557054 11 6 0 1.654854 11.984235 4.230517 12 6 0 -0.065775 10.349439 5.119586 13 6 0 -0.071280 9.146335 4.140256 14 6 0 -1.367254 8.299129 4.351407 15 6 0 -1.388113 7.093398 3.411348 16 6 0 -1.480499 7.844474 5.776912 17 6 0 -2.214928 7.220142 8.009406 18 6 0 -0.879057 7.015773 7.755581 19 6 0 2.982695 4.885752 11.363641 20 6 0 0.108062 6.471757 8.689607 21 6 0 -0.223172 6.208488 10.027688 22 6 0 0.711599 5.689331 10.905367 23 6 0 2.016401 5.420676 10.462913 24 6 0 2.359251 5.684139 9.128873 25 6 0 1.415037 6.201979 8.258025 26 6 0 0.010100 9.662615 2.712582 27 6 0 1.113435 9.360889 1.912934 28 6 0 1.202416 9.880787 0.630001 29 6 0 0.224668 10.706573 0.094477 30 6 0 -0.880681 11.014979 0.880268 31 6 0 -0.967440 10.492533 2.160380 32 1 0 4.135738 11.463129 6.055762 33 1 0 1.042261 12.404357 3.442979 34 1 0 1.006643 8.004741 5.251828 35 1 0 -2.228509 8.938928 4.132418 36 1 0 -2.770433 7.009904 8.911906 37 1 0 -1.224430 6.420945 10.391192 38 1 0 0.445807 5.490872 11.938435 39 1 0 3.367962 5.479239 8.785642 40 1 0 1.680977 6.401259 7.225697 41 1 0 1.902185 8.732723 2.307203 42 1 0 0.332794 11.096003 -0.911215 43 1 0 -1.675926 11.655651 0.516015 44 1 0 -0.876901 11.041836 4.879611 45 1 0 -0.201303 9.997123 6.144764 46 1 0 -0.502221 6.475963 3.575847 47 1 0 -2.277357 6.480876 3.579346 48 1 0 -1.389326 7.418568 2.367604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846946 0.000000 3 F 8.736854 5.428309 0.000000 4 O 4.694147 4.239836 4.783503 0.000000 5 N 5.478291 3.925491 5.528311 2.807716 0.000000 6 N 5.937666 5.225912 6.186861 3.064054 1.358973 7 N 7.676402 5.416761 5.391881 4.348033 2.198631 8 N 2.567163 5.214737 7.487421 2.820221 4.279591 9 N 9.357355 12.622311 13.339838 9.096667 9.972171 10 C 7.228964 5.902434 6.054237 3.960898 2.080588 11 C 6.654193 4.106526 5.009956 3.680346 1.351900 12 C 4.122530 3.015411 5.789060 2.423912 1.443051 13 C 4.050958 2.879501 4.880940 1.405445 2.481368 14 C 2.840223 2.993310 5.905217 2.437860 3.834790 15 C 3.692387 3.827297 5.659975 2.915880 5.019829 16 C 1.746893 4.180636 7.200821 2.968025 4.232861 17 C 1.713767 6.252400 9.579376 5.048727 5.899257 18 C 2.549505 6.280291 8.859824 4.148162 5.260879 19 C 8.192057 11.499556 12.422926 8.057067 8.974186 20 C 3.982666 7.557547 9.586794 4.829570 5.923741 21 C 4.691047 8.684799 10.978029 6.208423 7.057348 22 C 6.066309 9.902753 11.792645 7.087953 7.922130 23 C 6.771918 10.145880 11.370607 6.848445 7.824229 24 C 6.305737 9.202417 10.032913 5.626095 6.816500 25 C 4.994379 7.880226 9.070944 4.476993 5.796115 26 C 5.256827 2.379819 3.626353 2.347264 3.004003 27 C 6.436500 3.630688 2.349623 2.634615 3.607808 28 C 7.598996 4.085468 1.342851 4.020682 4.618954 29 C 7.822101 3.621717 2.351151 4.933189 5.107368 30 C 6.888295 2.348861 3.609246 4.786342 4.699193 31 C 5.566589 1.360977 4.067643 3.675632 3.688809 32 H 8.004348 6.976105 6.719115 4.689993 3.122002 33 H 6.854553 3.517593 4.712267 4.151469 2.139844 34 H 4.241301 4.780753 5.737032 0.971848 3.060093 35 H 2.826112 2.259105 6.225223 3.357084 4.136916 36 H 2.446726 7.153057 10.657425 6.115074 6.828150 37 H 4.402023 8.726426 11.517147 6.747825 7.439510 38 H 6.759601 10.786071 12.860544 8.137281 8.850060 39 H 7.137418 9.623137 9.861736 5.765568 7.030566 40 H 4.945021 7.226692 8.022600 3.531309 5.140903 41 H 6.596027 4.518213 2.594617 2.235173 3.698818 42 H 8.855375 4.510435 2.590824 5.976147 6.069706 43 H 7.311672 2.557043 4.509780 5.755340 5.438386 44 H 4.192109 2.309503 6.087950 3.362609 2.081028 45 H 3.541546 3.824117 6.747981 2.748562 2.039698 46 H 4.194848 4.669329 5.564593 2.566579 5.114384 47 H 3.441684 4.404485 6.631010 3.911075 5.938838 48 H 4.587671 3.515215 4.925146 3.291933 5.229014 6 7 8 9 10 6 N 0.000000 7 N 2.277363 0.000000 8 N 4.302853 6.298912 0.000000 9 N 8.913378 10.959994 7.637354 0.000000 10 C 1.325792 1.358679 5.583636 9.628929 0.000000 11 C 2.216102 1.319951 5.562507 11.104670 2.080710 12 C 2.425516 3.606889 3.301885 9.918321 3.461894 13 C 3.290415 4.347004 2.967876 10.014794 4.243317 14 C 4.580144 5.851680 2.484217 10.068312 5.676550 15 C 5.683322 6.830344 3.211803 10.450182 6.685026 16 C 4.650367 6.377621 1.305264 8.898237 5.912669 17 C 5.971327 8.018725 2.309518 7.766009 7.296277 18 C 5.117801 7.265249 1.378530 6.866640 6.420110 19 C 7.980541 10.097101 6.485549 1.168558 8.789008 20 C 5.446002 7.698512 2.457512 5.402858 6.657208 21 C 6.521229 8.796318 3.740933 4.835529 7.703335 22 C 7.193882 9.457780 4.882303 3.514393 8.259570 23 C 6.943576 9.140865 5.092206 2.593749 7.882699 24 C 5.939487 8.085375 4.238657 3.519038 6.857519 25 C 5.112940 7.309382 2.854434 4.840955 6.185710 26 C 4.045569 4.300910 4.439264 11.383152 4.628570 27 C 4.399479 4.299197 5.234765 11.623016 4.693620 28 C 5.484848 4.865658 6.588204 12.954009 5.543755 29 C 6.186139 5.395038 7.241075 14.000800 6.257275 30 C 5.941517 5.392999 6.693859 13.812546 6.208993 31 C 4.941210 4.871501 5.352191 12.566317 5.448646 32 H 2.098998 2.146902 6.189535 9.271813 1.081087 33 H 3.244916 2.149008 6.075266 12.075425 3.142999 34 H 3.030420 4.748439 2.037571 8.202004 4.109044 35 H 5.090414 6.145727 3.317062 10.943000 6.140545 36 H 6.845854 8.923712 3.352457 7.718270 8.161559 37 H 7.040024 9.288089 4.089639 5.639325 8.266768 38 H 8.118611 10.375697 5.846585 3.490582 9.168271 39 H 6.058198 8.060043 4.874892 3.499382 6.817417 40 H 4.514265 6.604338 2.490776 5.656741 5.551730 41 H 4.164353 4.296447 5.000091 10.856378 4.442634 42 H 7.129164 6.109349 8.319120 15.015427 7.076321 43 H 6.741167 6.106894 7.440117 14.695467 6.999341 44 H 3.260612 4.006253 4.023440 10.831534 4.133189 45 H 2.491340 4.201430 2.662558 9.062310 3.735934 46 H 5.549199 6.803477 3.041278 9.753298 6.519703 47 H 6.588550 7.841774 3.523908 10.649547 7.658709 48 H 6.040002 6.837234 4.212159 11.414137 6.893600 11 12 13 14 15 11 C 0.000000 12 C 2.534476 0.000000 13 C 3.322854 1.551314 0.000000 14 C 4.767364 2.547099 1.562656 0.000000 15 C 5.818159 3.907487 2.545567 1.529031 0.000000 16 C 5.418432 2.950995 2.521782 1.500534 2.483655 17 C 7.207760 4.770998 4.824497 3.906882 4.673524 18 C 6.597908 4.327034 4.273449 3.670659 4.374645 19 C 10.150521 8.839303 8.925056 8.929985 9.338985 20 C 7.256960 5.273679 5.280353 4.933136 5.521322 21 C 8.396037 6.423529 6.581480 6.156288 6.776143 22 C 9.223295 7.469684 7.637441 7.354392 7.908256 23 C 9.058355 7.561700 7.629871 7.555470 8.007077 24 C 8.011322 6.612122 6.540686 6.599181 6.979888 25 C 7.050732 5.407775 5.275831 5.234582 5.669441 26 C 3.224789 2.504227 1.520336 2.538098 3.007349 27 C 3.542071 3.556738 2.531906 3.636936 3.693847 28 C 4.194389 4.688743 3.805734 4.791003 4.713414 29 C 4.559022 5.046150 4.346293 5.143098 5.163113 30 C 4.311909 4.367932 3.843759 4.434117 4.694960 31 C 3.658834 3.096833 2.556416 3.125935 3.646369 32 H 3.123756 4.446284 5.170657 6.572567 7.523324 33 H 1.082584 2.874272 3.512958 4.846018 5.840719 34 H 4.159282 2.581701 1.923732 2.555936 3.154801 35 H 4.935993 2.764319 2.167191 1.095015 2.152252 36 H 8.138952 5.731436 5.883741 4.942587 5.672206 37 H 8.786034 6.675731 6.916047 6.326688 7.014072 38 H 10.150742 8.388330 8.627942 8.290747 8.868064 39 H 8.123969 6.996382 6.845114 7.073648 7.355868 40 H 6.335725 4.803642 4.486178 4.599475 4.944455 41 H 3.785847 3.794224 2.725018 3.880207 3.838305 42 H 5.382769 6.089891 5.429719 6.197407 6.137338 43 H 4.999958 5.048924 4.691128 5.106050 5.411095 44 H 2.778349 1.093127 2.188286 2.835822 4.243501 45 H 3.325398 1.092467 2.181466 2.731072 4.160733 46 H 5.951691 4.192545 2.763179 2.161877 1.092287 47 H 6.795091 4.714786 3.505149 2.174951 1.092777 48 H 5.795066 4.232635 2.804411 2.170564 1.093224 16 17 18 19 20 16 C 0.000000 17 C 2.431709 0.000000 18 C 2.227916 1.375045 0.000000 19 C 7.738584 6.611774 5.698089 0.000000 20 C 3.590497 2.533582 1.463818 4.234311 0.000000 21 C 4.725084 3.010648 2.498873 3.716448 1.403385 22 C 5.979213 4.392555 3.769720 2.452270 2.426116 23 C 6.329432 5.211710 4.272898 1.425195 2.809118 24 C 5.535916 4.953345 3.761092 2.453629 2.425108 25 C 4.151848 3.778243 2.485473 3.719524 1.402579 26 C 3.862336 6.242817 5.764391 10.319669 6.776134 27 C 4.894726 7.268272 6.603493 10.622470 7.435130 28 C 6.151041 8.556453 7.957055 11.972084 8.819090 29 C 6.587054 8.986264 8.575122 12.980090 9.582459 30 C 5.864214 8.185695 7.953840 12.743398 9.088688 31 C 4.511624 6.817322 6.588015 11.477786 7.743006 32 H 6.686893 7.883567 6.914949 8.530239 6.933477 33 H 5.710000 7.637907 7.164274 11.091961 7.974683 34 H 2.547013 4.312581 3.286746 7.140528 3.869860 35 H 2.112276 4.240925 4.318200 9.791602 5.684582 36 H 3.491221 1.080412 2.216851 6.604658 2.936793 37 H 4.835658 2.700501 2.723885 4.582835 2.161830 38 H 6.871278 5.050460 4.645089 2.670648 3.410438 39 H 6.176922 5.899317 4.632400 2.673338 3.408997 40 H 3.765207 4.057444 2.685550 4.594977 2.149899 41 H 4.926502 7.194001 6.353585 9.898776 7.004708 42 H 7.654510 10.054386 9.655579 14.009329 10.658797 43 H 6.499254 8.724401 8.635669 13.609014 9.841899 44 H 3.375294 5.117742 4.947767 9.738404 6.030908 45 H 2.530920 3.904255 3.455796 7.968729 4.358915 46 H 2.770296 4.810781 4.231261 8.678891 5.150049 47 H 2.706229 4.491753 4.436473 9.529314 5.639598 48 H 3.437018 5.705342 5.427054 10.317868 6.565542 21 22 23 24 25 21 C 0.000000 22 C 1.383344 0.000000 23 C 2.413660 1.403726 0.000000 24 C 2.784191 2.422956 1.402363 0.000000 25 C 2.411531 2.786764 2.415285 1.384945 0.000000 26 C 8.092971 9.132404 9.060183 7.906678 6.685939 27 C 8.807576 9.721403 9.457419 8.193920 7.094354 28 C 10.189927 11.108211 10.827803 9.548871 8.471457 29 C 10.913387 11.928335 11.775206 10.554696 9.399567 30 C 10.354225 11.463005 11.468059 10.341880 9.103108 31 C 8.988966 10.117545 10.176399 9.096560 7.827281 32 H 7.898579 8.281313 7.773404 6.782083 6.319167 33 H 9.129540 10.044309 9.949885 8.900852 7.860860 34 H 5.248601 6.116427 5.903593 4.716590 3.529017 35 H 6.799330 8.067029 8.394791 7.523679 6.147109 36 H 2.894093 4.224020 5.276840 5.302676 4.312594 37 H 1.086181 2.132567 3.392442 3.870284 3.400755 38 H 2.147896 1.085016 2.156121 3.404741 3.871757 39 H 3.869202 3.404942 2.154851 1.085029 2.148173 40 H 3.393243 3.871241 3.399061 2.143920 1.084498 41 H 8.396118 9.198269 8.803312 7.485850 6.484926 42 H 11.994020 13.000278 12.822428 11.584393 10.449770 43 H 11.056853 12.216214 12.306460 11.230446 9.961692 44 H 7.091638 8.214767 8.434566 7.565304 6.331736 45 H 5.425066 6.484891 6.671468 5.836366 4.634819 46 H 6.463410 7.470878 7.408695 6.296912 5.066926 47 H 6.773108 7.951791 8.181923 7.275312 5.966707 48 H 7.842264 8.960890 9.006918 7.923056 6.636384 26 27 28 29 30 26 C 0.000000 27 C 1.395645 0.000000 28 C 2.409639 1.387129 0.000000 29 C 2.826723 2.430546 1.387336 0.000000 30 C 2.445353 2.789069 2.385020 1.390820 0.000000 31 C 1.396165 2.381573 2.724807 2.394764 1.385339 32 H 5.607102 5.542270 6.367657 7.169782 7.221567 33 H 3.019269 3.407169 3.782446 3.842317 3.492215 34 H 3.192086 3.605379 4.991909 5.874492 5.633299 35 H 2.747913 4.033950 4.992522 5.044563 4.086943 36 H 7.293823 8.342492 9.623692 10.019134 9.171641 37 H 8.425766 9.273066 10.636773 11.246726 10.567922 38 H 10.134576 10.767239 12.154196 12.943407 12.432151 39 H 8.102958 8.208789 9.517231 10.617988 10.544682 40 H 5.813474 6.107944 7.472573 8.456410 8.253058 41 H 2.146863 1.082668 2.149589 3.406803 3.871586 42 H 3.910325 3.405266 2.146704 1.083865 2.165295 43 H 3.411713 3.872705 3.383488 2.165802 1.084230 44 H 2.717542 3.948189 4.871424 4.921724 3.999434 45 H 3.454917 4.476797 5.691798 6.106615 5.404859 46 H 3.341025 3.701139 4.814211 5.526877 5.292641 47 H 4.013378 4.750671 5.689187 6.021707 5.458371 48 H 2.667049 3.200492 3.974785 4.310807 3.924928 31 32 33 34 35 31 C 0.000000 32 H 6.492956 0.000000 33 H 3.055983 4.157180 0.000000 34 H 4.432061 4.732652 4.757081 0.000000 35 H 2.809433 7.111574 4.814816 3.548520 0.000000 36 H 7.807854 8.699653 8.575892 5.352773 5.182502 37 H 9.186410 8.541134 9.445463 5.822298 6.820606 38 H 11.073582 9.159109 10.969266 7.165528 8.942872 39 H 9.371388 6.621832 9.050424 4.943868 8.058686 40 H 7.029230 5.746053 7.124191 2.630977 5.593946 41 H 3.369457 5.147385 3.938319 3.162716 4.520683 42 H 3.389614 7.945812 4.601537 6.927703 6.054047 43 H 2.135119 8.031269 4.064015 6.553872 4.556786 44 H 2.775634 5.165982 2.757455 3.593081 2.609092 45 H 4.087506 4.578976 3.826338 2.495206 3.046125 46 H 4.284018 7.247928 6.127719 2.724471 3.058765 47 H 4.452273 8.490186 6.791618 3.987983 2.519979 48 H 3.109693 7.777359 5.650410 3.795130 2.475943 36 37 38 39 40 36 H 0.000000 37 H 2.219298 0.000000 38 H 4.670281 2.459407 0.000000 39 H 6.327619 4.955265 4.298747 0.000000 40 H 4.798833 4.296759 4.956243 2.475775 0.000000 41 H 8.271854 8.970559 10.266025 7.396204 5.447591 42 H 11.082416 12.329863 14.019407 11.609880 9.490393 43 H 9.657738 11.185934 13.152107 11.488063 9.159545 44 H 6.008440 7.200760 9.076880 8.013640 5.794983 45 H 4.814663 5.645174 7.368288 6.334442 4.200194 46 H 5.822663 6.853724 8.473608 6.566105 4.253627 47 H 5.381374 6.893003 8.847038 7.744573 5.382437 48 H 6.700922 8.087052 9.934009 8.220948 5.836330 41 42 43 44 45 41 H 0.000000 42 H 4.290256 0.000000 43 H 4.955274 2.526885 0.000000 44 H 4.435382 5.916077 4.478412 0.000000 45 H 4.555243 7.160980 6.050457 1.774393 0.000000 46 H 3.533213 6.494286 6.129382 4.763128 4.369033 47 H 4.915052 6.948196 6.043510 4.945131 4.822381 48 H 3.544671 5.219184 4.632861 4.438562 4.725175 46 47 48 46 H 0.000000 47 H 1.775146 0.000000 48 H 1.770681 1.770928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371251 0.0734607 0.0648389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.5105659493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3128.5059236090 Hartrees. 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-54107.chk" B after Tr= 0.007910 -0.015718 0.018090 Rot= 1.000000 0.000569 -0.000012 -0.000236 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27401823 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000052692 0.000004811 -0.000052325 2 9 -0.000070294 -0.000031054 0.000023857 3 9 0.000009317 0.000002338 0.000006572 4 8 0.000166693 0.000045274 0.000063390 5 7 0.000053237 -0.000270132 0.000065693 6 7 0.000060797 0.000004131 -0.000042789 7 7 -0.000035140 0.000039778 -0.000043001 8 7 -0.000076027 -0.000047486 -0.000028298 9 7 0.000032116 -0.000004075 -0.000028313 10 6 -0.000009474 -0.000016514 0.000074130 11 6 -0.000047743 0.000175206 0.000027299 12 6 0.000029240 0.000040954 -0.000025676 13 6 -0.000168425 0.000111583 0.000063216 14 6 0.000013827 0.000163645 0.000005569 15 6 -0.000039636 -0.000042986 -0.000040571 16 6 0.000101865 -0.000092744 0.000066127 17 6 -0.000067708 -0.000025938 0.000005616 18 6 0.000073292 0.000010675 0.000014018 19 6 -0.000077452 0.000004804 0.000065176 20 6 0.000019770 0.000001379 -0.000007705 21 6 -0.000023315 -0.000014403 0.000010562 22 6 -0.000008139 0.000034692 -0.000001831 23 6 0.000041294 -0.000018286 -0.000049287 24 6 0.000019559 0.000010465 0.000011138 25 6 -0.000048743 -0.000001814 -0.000018309 26 6 0.000031977 -0.000039882 -0.000005344 27 6 0.000008449 -0.000023214 -0.000001765 28 6 -0.000005186 -0.000000642 0.000013555 29 6 -0.000009194 0.000005973 0.000004873 30 6 -0.000014458 -0.000002387 -0.000005336 31 6 0.000045384 -0.000015181 -0.000021533 32 1 -0.000004489 -0.000004744 -0.000005173 33 1 -0.000013935 -0.000041095 -0.000030634 34 1 -0.000029860 -0.000081681 -0.000070141 35 1 -0.000017983 0.000021485 -0.000019776 36 1 0.000040115 0.000037255 0.000016413 37 1 0.000011164 -0.000009901 0.000009604 38 1 -0.000004754 0.000003558 -0.000005950 39 1 -0.000011732 -0.000004847 -0.000007987 40 1 0.000012538 0.000050654 -0.000003539 41 1 -0.000003140 -0.000004375 -0.000001150 42 1 0.000001008 -0.000004538 0.000004174 43 1 0.000004947 -0.000004833 0.000000313 44 1 0.000047321 0.000025421 -0.000027601 45 1 -0.000005657 0.000020157 -0.000019229 46 1 0.000006787 -0.000000577 0.000000261 47 1 0.000014723 0.000003176 0.000007490 48 1 -0.000000240 -0.000014086 0.000004221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270132 RMS 0.000049759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169805 RMS 0.000033635 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.29D-06 DEPred=-1.85D-06 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 2.2769D-01 2.9443D-01 Trust test= 6.99D-01 RLast= 9.81D-02 DXMaxT set to 2.28D-01 ITU= 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00016 0.00252 0.00385 0.00882 0.00967 Eigenvalues --- 0.01116 0.01195 0.01354 0.01592 0.01693 Eigenvalues --- 0.01755 0.01796 0.01820 0.01973 0.02048 Eigenvalues --- 0.02054 0.02086 0.02126 0.02130 0.02151 Eigenvalues --- 0.02172 0.02174 0.02181 0.02201 0.02207 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02255 Eigenvalues --- 0.02259 0.02296 0.02426 0.02480 0.02508 Eigenvalues --- 0.02719 0.02967 0.03912 0.04524 0.04663 Eigenvalues --- 0.05051 0.05414 0.05576 0.05626 0.05671 Eigenvalues --- 0.05922 0.07129 0.08664 0.09517 0.12800 Eigenvalues --- 0.15948 0.15973 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.16024 0.16136 0.16364 0.17653 Eigenvalues --- 0.19299 0.19598 0.21131 0.21922 0.22065 Eigenvalues --- 0.22442 0.22988 0.23245 0.23508 0.23652 Eigenvalues --- 0.23908 0.24005 0.24124 0.24698 0.24995 Eigenvalues --- 0.25001 0.25044 0.25112 0.25467 0.26006 Eigenvalues --- 0.26693 0.27952 0.28568 0.29856 0.30140 Eigenvalues --- 0.30587 0.32461 0.34005 0.34423 0.34475 Eigenvalues --- 0.34509 0.34571 0.34648 0.35201 0.35258 Eigenvalues --- 0.35395 0.35407 0.35476 0.35500 0.35543 Eigenvalues --- 0.35684 0.35750 0.35879 0.35959 0.36923 Eigenvalues --- 0.37476 0.40560 0.41579 0.41698 0.42325 Eigenvalues --- 0.43060 0.43651 0.45127 0.45184 0.45708 Eigenvalues --- 0.46595 0.46666 0.46815 0.46973 0.47262 Eigenvalues --- 0.47686 0.48040 0.48458 0.49508 0.50759 Eigenvalues --- 0.52917 0.53125 0.54610 0.56575 0.57597 Eigenvalues --- 0.61003 0.63898 1.22353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.29006419D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.19040 0.79523 -2.00000 1.01437 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02396475 RMS(Int)= 0.00018474 Iteration 2 RMS(Cart)= 0.00032283 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30115 0.00003 0.00000 0.00005 0.00005 3.30120 R2 3.23855 0.00003 -0.00019 0.00000 -0.00019 3.23836 R3 2.57187 0.00006 -0.00004 0.00004 0.00000 2.57187 R4 2.53762 0.00000 0.00000 0.00000 0.00000 2.53763 R5 2.65591 0.00013 0.00010 0.00015 0.00025 2.65616 R6 1.83653 -0.00003 -0.00007 -0.00001 -0.00008 1.83645 R7 2.56809 0.00000 0.00013 0.00001 0.00014 2.56822 R8 2.55472 0.00005 -0.00003 0.00001 -0.00002 2.55470 R9 2.72697 -0.00005 0.00001 -0.00003 -0.00002 2.72695 R10 2.50538 -0.00001 -0.00000 0.00000 -0.00000 2.50538 R11 2.56753 0.00007 -0.00007 0.00004 -0.00003 2.56750 R12 2.49435 -0.00003 0.00001 -0.00002 -0.00001 2.49434 R13 2.46659 -0.00009 -0.00008 -0.00007 -0.00015 2.46644 R14 2.60504 -0.00004 0.00011 0.00002 0.00012 2.60517 R15 2.20825 0.00001 0.00000 0.00000 0.00000 2.20826 R16 2.04296 -0.00001 0.00002 -0.00000 0.00002 2.04298 R17 2.04579 0.00001 0.00001 0.00002 0.00003 2.04581 R18 2.93156 -0.00004 -0.00006 -0.00001 -0.00007 2.93149 R19 2.06571 -0.00001 0.00001 0.00001 0.00002 2.06573 R20 2.06446 -0.00002 -0.00009 -0.00007 -0.00016 2.06430 R21 2.95299 -0.00001 -0.00061 -0.00020 -0.00081 2.95218 R22 2.87302 -0.00006 -0.00000 -0.00002 -0.00002 2.87299 R23 2.88945 0.00006 0.00026 0.00014 0.00039 2.88984 R24 2.83560 0.00001 0.00029 0.00009 0.00039 2.83598 R25 2.06928 0.00003 0.00008 -0.00002 0.00006 2.06934 R26 2.06412 0.00001 0.00002 0.00003 0.00005 2.06417 R27 2.06505 -0.00001 0.00003 -0.00000 0.00002 2.06507 R28 2.06589 -0.00001 0.00002 -0.00001 0.00000 2.06590 R29 2.59846 0.00004 0.00004 0.00003 0.00006 2.59852 R30 2.04168 -0.00001 -0.00004 -0.00001 -0.00006 2.04163 R31 2.76621 -0.00006 0.00005 0.00001 0.00006 2.76627 R32 2.69323 -0.00001 -0.00002 -0.00001 -0.00003 2.69320 R33 2.65201 -0.00000 0.00014 0.00002 0.00016 2.65217 R34 2.65049 -0.00003 -0.00007 -0.00001 -0.00008 2.65041 R35 2.61414 -0.00003 -0.00010 -0.00004 -0.00013 2.61401 R36 2.05259 -0.00001 -0.00004 -0.00002 -0.00007 2.05252 R37 2.65266 0.00001 0.00001 -0.00003 -0.00001 2.65264 R38 2.05038 -0.00001 -0.00000 -0.00001 -0.00001 2.05037 R39 2.65008 0.00000 -0.00004 -0.00000 -0.00004 2.65004 R40 2.61717 0.00000 0.00003 0.00003 0.00005 2.61722 R41 2.05041 -0.00001 0.00000 -0.00001 -0.00001 2.05040 R42 2.04941 0.00002 -0.00002 -0.00003 -0.00005 2.04935 R43 2.63739 -0.00001 -0.00001 -0.00004 -0.00005 2.63734 R44 2.63837 -0.00002 -0.00006 0.00003 -0.00003 2.63833 R45 2.62129 -0.00002 0.00001 0.00000 0.00001 2.62130 R46 2.04595 -0.00000 0.00001 0.00001 0.00002 2.04596 R47 2.62168 0.00002 0.00002 0.00000 0.00002 2.62170 R48 2.62827 0.00000 0.00001 -0.00001 0.00000 2.62827 R49 2.04821 -0.00001 0.00000 -0.00000 0.00000 2.04821 R50 2.61791 -0.00001 -0.00000 -0.00000 -0.00001 2.61791 R51 2.04890 -0.00001 0.00001 0.00000 0.00001 2.04891 A1 1.55820 -0.00003 0.00002 -0.00007 -0.00004 1.55816 A2 1.86073 0.00004 -0.00062 -0.00018 -0.00080 1.85993 A3 1.91406 0.00001 -0.00003 0.00000 -0.00003 1.91403 A4 2.09229 0.00016 -0.00028 0.00027 -0.00002 2.09228 A5 2.27079 -0.00017 0.00014 -0.00020 -0.00006 2.27073 A6 1.77318 -0.00001 -0.00003 -0.00002 -0.00005 1.77313 A7 1.77891 -0.00001 0.00001 -0.00003 -0.00002 1.77889 A8 1.95820 0.00001 0.00005 0.00004 0.00010 1.95830 A9 2.02562 0.00001 0.00003 0.00002 0.00005 2.02567 A10 2.11304 -0.00001 0.00001 -0.00000 0.00001 2.11304 A11 2.14450 -0.00000 -0.00004 -0.00002 -0.00006 2.14444 A12 1.93285 -0.00001 0.00001 0.00002 0.00003 1.93288 A13 2.14070 -0.00002 0.00009 -0.00010 -0.00001 2.14069 A14 2.20959 0.00003 -0.00011 0.00007 -0.00003 2.20956 A15 1.95260 0.00009 -0.00003 0.00012 0.00008 1.95268 A16 1.91121 -0.00008 0.00017 -0.00019 -0.00002 1.91120 A17 1.85514 -0.00001 -0.00015 0.00010 -0.00005 1.85509 A18 1.92838 0.00002 -0.00008 -0.00005 -0.00012 1.92826 A19 1.91969 -0.00005 -0.00010 -0.00003 -0.00014 1.91955 A20 1.89466 0.00002 0.00020 0.00005 0.00025 1.89491 A21 1.92037 -0.00005 0.00013 0.00009 0.00022 1.92059 A22 1.92561 0.00008 -0.00003 -0.00011 -0.00014 1.92547 A23 1.86102 -0.00003 0.00006 -0.00021 -0.00015 1.86088 A24 1.91570 -0.00001 -0.00009 0.00016 0.00007 1.91577 A25 1.90632 0.00010 -0.00022 -0.00005 -0.00027 1.90605 A26 1.93412 -0.00008 0.00015 0.00010 0.00026 1.93438 A27 1.93453 0.00002 0.00015 0.00004 0.00018 1.93471 A28 1.93395 0.00000 0.00095 0.00021 0.00116 1.93512 A29 1.88441 -0.00001 0.00020 0.00012 0.00032 1.88473 A30 1.92208 -0.00002 -0.00056 -0.00017 -0.00074 1.92134 A31 1.90399 -0.00000 -0.00039 -0.00010 -0.00049 1.90350 A32 1.88353 0.00000 -0.00036 -0.00010 -0.00046 1.88307 A33 1.91994 -0.00001 -0.00009 -0.00003 -0.00012 1.91982 A34 1.93755 -0.00001 0.00007 -0.00001 0.00006 1.93761 A35 1.93098 0.00002 0.00002 0.00004 0.00006 1.93104 A36 1.89651 0.00000 0.00002 0.00000 0.00002 1.89653 A37 1.88895 -0.00001 0.00003 -0.00001 0.00003 1.88898 A38 1.88872 -0.00000 -0.00005 0.00001 -0.00004 1.88868 A39 1.98491 0.00003 -0.00003 0.00003 -0.00001 1.98491 A40 2.12605 -0.00005 -0.00126 -0.00038 -0.00164 2.12440 A41 2.17210 0.00002 0.00126 0.00033 0.00159 2.17369 A42 1.93351 -0.00002 0.00008 0.00009 0.00016 1.93367 A43 2.10396 0.00004 -0.00028 -0.00004 -0.00032 2.10364 A44 2.24566 -0.00002 0.00024 -0.00004 0.00019 2.24584 A45 1.98991 0.00001 -0.00013 -0.00009 -0.00022 1.98969 A46 2.08821 -0.00006 0.00029 0.00010 0.00040 2.08861 A47 2.20506 0.00005 -0.00016 -0.00001 -0.00017 2.20489 A48 2.11641 0.00004 -0.00004 -0.00010 -0.00014 2.11626 A49 2.09847 -0.00007 0.00028 0.00016 0.00045 2.09891 A50 2.06831 0.00003 -0.00024 -0.00006 -0.00030 2.06801 A51 2.11280 -0.00002 0.00016 0.00004 0.00020 2.11299 A52 2.09436 0.00003 0.00022 0.00008 0.00030 2.09466 A53 2.07599 -0.00000 -0.00037 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2.07303 -0.00001 0.00003 -0.00001 0.00002 2.07305 A73 2.07497 0.00001 -0.00001 -0.00001 -0.00003 2.07494 A74 2.13518 0.00000 -0.00001 0.00002 0.00001 2.13519 A75 2.06464 0.00001 0.00001 0.00001 0.00002 2.06466 A76 2.09639 -0.00001 -0.00001 -0.00001 -0.00002 2.09637 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.08084 -0.00001 -0.00001 -0.00003 -0.00003 2.08081 A79 2.12250 0.00001 -0.00001 -0.00000 -0.00001 2.12249 A80 2.07984 0.00001 0.00002 0.00003 0.00005 2.07989 A81 2.08284 -0.00001 -0.00008 0.00004 -0.00004 2.08280 A82 2.05212 0.00002 0.00009 -0.00005 0.00005 2.05217 A83 2.14813 -0.00001 -0.00001 0.00001 -0.00000 2.14813 A84 3.13852 0.00010 0.00004 0.00285 0.00288 3.14141 A85 3.14369 0.00000 -0.00008 0.00008 0.00000 3.14370 D1 -0.00120 0.00002 -0.00058 0.00094 0.00036 -0.00084 D2 3.12385 0.00005 -0.00298 0.00015 -0.00282 3.12102 D3 0.00591 -0.00001 0.00065 -0.00075 -0.00010 0.00582 D4 -3.12533 -0.00004 -0.00209 -0.00145 -0.00353 -3.12887 D5 1.10020 0.00004 -0.00356 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-0.00112 -3.09344 D42 -3.12695 0.00004 -0.00157 -0.00006 -0.00164 -3.12858 D43 -0.98744 0.00004 -0.00153 -0.00012 -0.00165 -0.98909 D44 1.07180 0.00004 -0.00131 -0.00004 -0.00135 1.07045 D45 1.04921 -0.00002 -0.00133 -0.00018 -0.00151 1.04770 D46 -3.09447 -0.00003 -0.00129 -0.00023 -0.00152 -3.09599 D47 -1.03523 -0.00003 -0.00107 -0.00016 -0.00123 -1.03646 D48 -0.04606 -0.00001 -0.00068 0.00000 -0.00068 -0.04674 D49 -3.14102 -0.00003 -0.00044 0.00027 -0.00017 -3.14119 D50 2.02848 -0.00004 -0.00061 -0.00003 -0.00064 2.02784 D51 -1.06648 -0.00006 -0.00037 0.00023 -0.00014 -1.06661 D52 -2.14213 -0.00004 -0.00077 0.00020 -0.00057 -2.14270 D53 1.04610 -0.00006 -0.00053 0.00046 -0.00006 1.04603 D54 1.00940 0.00000 -0.00037 -0.00048 -0.00084 1.00855 D55 3.10916 -0.00001 -0.00036 -0.00050 -0.00086 3.10830 D56 -1.07675 -0.00000 -0.00036 -0.00047 -0.00083 -1.07758 D57 -1.13699 -0.00001 -0.00128 -0.00065 -0.00193 -1.13892 D58 0.96278 -0.00001 -0.00128 -0.00067 -0.00195 0.96083 D59 3.06006 -0.00001 -0.00128 -0.00064 -0.00192 3.05813 D60 3.08205 0.00000 -0.00027 -0.00037 -0.00064 3.08141 D61 -1.10137 -0.00000 -0.00027 -0.00039 -0.00066 -1.10203 D62 0.99591 0.00000 -0.00027 -0.00037 -0.00063 0.99527 D63 2.40524 -0.00001 0.01543 0.00570 0.02113 2.42637 D64 -0.75472 0.00002 0.01275 0.00481 0.01757 -0.73715 D65 -1.73122 0.00001 0.01588 0.00577 0.02164 -1.70958 D66 1.39200 0.00004 0.01320 0.00488 0.01808 1.41008 D67 0.34547 -0.00000 0.01486 0.00549 0.02036 0.36583 D68 -2.81449 0.00002 0.01219 0.00461 0.01680 -2.79770 D69 -0.00946 -0.00001 -0.00062 0.00045 -0.00017 -0.00963 D70 3.13550 -0.00001 -0.00136 -0.00002 -0.00138 3.13412 D71 3.12072 0.00002 0.00239 0.00122 0.00362 3.12434 D72 -0.01750 0.00002 0.00165 0.00075 0.00241 -0.01509 D73 3.04261 0.00003 0.01221 0.00572 0.01793 3.06053 D74 -0.09885 0.00003 0.01261 0.00557 0.01819 -0.08067 D75 -0.10253 0.00003 0.01298 0.00621 0.01920 -0.08333 D76 3.03920 0.00004 0.01339 0.00607 0.01946 3.05865 D77 3.13703 -0.00000 0.00058 0.00006 0.00064 3.13766 D78 -0.01433 0.00000 0.00163 0.00050 0.00213 -0.01220 D79 -0.00470 -0.00001 0.00019 0.00020 0.00038 -0.00431 D80 3.12713 -0.00000 0.00123 0.00064 0.00188 3.12900 D81 -3.13881 0.00001 -0.00059 0.00014 -0.00045 -3.13926 D82 -0.00087 0.00002 0.00000 0.00059 0.00060 -0.00027 D83 0.00292 0.00001 -0.00020 0.00000 -0.00020 0.00272 D84 3.14085 0.00003 0.00040 0.00045 0.00085 -3.14149 D85 0.00287 -0.00001 -0.00003 -0.00037 -0.00040 0.00247 D86 3.13984 0.00000 0.00035 0.00013 0.00048 3.14031 D87 -3.12905 -0.00001 -0.00107 -0.00081 -0.00188 -3.13093 D88 0.00791 0.00000 -0.00069 -0.00032 -0.00100 0.00691 D89 -3.14156 0.00001 -0.00000 0.00029 0.00028 -3.14127 D90 0.00079 0.00001 -0.00012 0.00034 0.00023 0.00102 D91 0.00462 -0.00000 -0.00038 -0.00021 -0.00059 0.00404 D92 -3.13622 0.00000 -0.00050 -0.00015 -0.00064 -3.13686 D93 3.13980 -0.00000 -0.00001 -0.00009 -0.00010 3.13970 D94 -0.00167 -0.00000 -0.00022 -0.00005 -0.00026 -0.00193 D95 -0.00254 -0.00001 0.00010 -0.00015 -0.00005 -0.00259 D96 3.13917 -0.00001 -0.00010 -0.00010 -0.00021 3.13896 D97 0.00066 -0.00000 0.00006 -0.00002 0.00004 0.00070 D98 -3.13724 -0.00002 -0.00055 -0.00048 -0.00103 -3.13826 D99 -3.14105 -0.00001 0.00027 -0.00007 0.00020 -3.14085 D100 0.00423 -0.00002 -0.00034 -0.00053 -0.00086 0.00337 D101 -3.09704 0.00000 0.00026 0.00018 0.00044 -3.09661 D102 0.02841 -0.00001 0.00016 0.00022 0.00038 0.02879 D103 0.00032 0.00002 0.00002 -0.00007 -0.00005 0.00028 D104 3.12578 0.00001 -0.00007 -0.00003 -0.00010 3.12567 D105 -0.03298 -0.00002 -0.00027 0.00000 -0.00026 -0.03324 D106 3.09439 0.00001 -0.00025 -0.00013 -0.00038 3.09402 D107 -3.12942 -0.00004 -0.00003 0.00026 0.00023 -3.12919 D108 -0.00205 -0.00001 -0.00001 0.00013 0.00012 -0.00193 D109 3.14113 -0.00001 0.00001 -0.00000 0.00001 3.14114 D110 0.00184 -0.00001 -0.00000 -0.00003 -0.00003 0.00181 D111 0.01584 -0.00000 0.00011 -0.00005 0.00006 0.01590 D112 -3.12345 -0.00000 0.00009 -0.00007 0.00002 -3.12343 D113 -3.14158 -0.00000 -0.00004 0.00005 0.00001 -3.14157 D114 -0.00188 0.00001 0.00001 0.00001 0.00002 -0.00186 D115 -0.00229 -0.00000 -0.00003 0.00007 0.00005 -0.00224 D116 3.13741 0.00001 0.00003 0.00003 0.00006 3.13747 D117 0.00057 0.00001 0.00004 -0.00001 0.00002 0.00059 D118 3.14066 0.00001 -0.00001 -0.00008 -0.00009 3.14057 D119 -3.13909 0.00000 -0.00002 0.00002 0.00001 -3.13909 D120 0.00100 0.00000 -0.00006 -0.00004 -0.00010 0.00090 D121 3.12922 0.00003 -0.00000 -0.00022 -0.00022 3.12900 D122 0.00161 -0.00000 -0.00002 -0.00009 -0.00011 0.00151 D123 -0.01092 0.00002 0.00004 -0.00015 -0.00011 -0.01102 D124 -3.13852 -0.00001 0.00003 -0.00002 0.00000 -3.13852 Item Value Threshold Converged? Maximum Force 0.000170 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.154269 0.000006 NO RMS Displacement 0.024010 0.000004 NO Predicted change in Energy=-1.495994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008029 7.858696 6.629373 2 9 0 -2.051687 10.838824 2.914449 3 9 0 2.263296 9.571856 -0.125640 4 8 0 1.064610 8.341614 4.338660 5 7 0 1.205914 11.040811 5.097438 6 7 0 2.192819 10.683275 5.960682 7 7 0 2.931679 12.263346 4.496460 8 7 0 -0.490699 7.377326 6.482961 9 7 0 3.780328 4.482304 12.114351 10 6 0 3.193913 11.451349 5.553748 11 6 0 1.672707 11.968206 4.231619 12 6 0 -0.057126 10.343279 5.120755 13 6 0 -0.072782 9.142789 4.138389 14 6 0 -1.372538 8.302684 4.351499 15 6 0 -1.404696 7.100606 3.406752 16 6 0 -1.484121 7.842168 5.775468 17 6 0 -2.221775 7.197673 8.001050 18 6 0 -0.882319 7.010395 7.752812 19 6 0 2.987141 4.915456 11.373566 20 6 0 0.106744 6.474818 8.689703 21 6 0 -0.233890 6.181251 10.019179 22 6 0 0.702700 5.670931 10.899987 23 6 0 2.018975 5.441483 10.469636 24 6 0 2.371210 5.735211 9.144412 25 6 0 1.425081 6.244108 8.270332 26 6 0 0.007175 9.662643 2.711945 27 6 0 1.106570 9.357356 1.908273 28 6 0 1.194782 9.880827 0.626736 29 6 0 0.220066 10.713653 0.096587 30 6 0 -0.881342 11.025676 0.886478 31 6 0 -0.967303 10.499712 2.165199 32 1 0 4.153910 11.426199 6.050279 33 1 0 1.061235 12.394453 3.446487 34 1 0 1.003076 7.994522 5.244282 35 1 0 -2.231101 8.948118 4.138393 36 1 0 -2.778698 6.979315 8.900707 37 1 0 -1.244684 6.361376 10.373527 38 1 0 0.429178 5.448513 11.926128 39 1 0 3.388747 5.560875 8.810493 40 1 0 1.699072 6.467578 7.245116 41 1 0 1.892935 8.723635 2.298423 42 1 0 0.327486 11.105617 -0.908197 43 1 0 -1.674029 11.671921 0.526500 44 1 0 -0.864146 11.041636 4.884187 45 1 0 -0.192678 9.989118 6.145201 46 1 0 -0.521393 6.477704 3.564600 47 1 0 -2.296480 6.492307 3.576697 48 1 0 -1.409194 7.429797 2.364276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857614 0.000000 3 F 8.737962 5.428298 0.000000 4 O 4.697549 4.239780 4.783337 0.000000 5 N 5.498181 3.926602 5.527787 2.807379 0.000000 6 N 5.956023 5.226811 6.187368 3.063852 1.359044 7 N 7.696128 5.419037 5.390238 4.346359 2.198643 8 N 2.567120 5.210847 7.488261 2.819019 4.268406 9 N 9.357714 12.611738 13.342500 9.095646 9.943776 10 C 7.247635 5.904016 6.054254 3.959902 2.080601 11 C 6.674323 4.108716 5.007693 3.678778 1.351888 12 C 4.142090 3.015232 5.788273 2.424175 1.443040 13 C 4.058272 2.879345 4.880911 1.405578 2.481396 14 C 2.839132 2.993052 5.905494 2.437492 3.834342 15 C 3.678405 3.825602 5.660303 2.916509 5.019853 16 C 1.746918 4.181807 7.201252 2.968146 4.234068 17 C 1.713664 6.257829 9.581007 5.051933 5.911829 18 C 2.549583 6.279653 8.861489 4.149592 5.258895 19 C 8.192197 11.490549 12.427298 8.057580 8.948884 20 C 3.982699 7.553603 9.589193 4.830529 5.912768 21 C 4.690464 8.687610 10.984056 6.214626 7.064835 22 C 6.065803 9.902655 11.799030 7.093274 7.922020 23 C 6.772098 10.138167 11.374513 6.849120 7.802182 24 C 6.306412 9.188108 10.033212 5.621014 6.773869 25 C 4.995208 7.866690 9.070218 4.470740 5.755315 26 C 5.262312 2.379773 3.626322 2.347230 3.004480 27 C 6.439309 3.630664 2.349644 2.634440 3.607584 28 C 7.601597 4.085455 1.342854 4.020510 4.618751 29 C 7.826153 3.621723 2.351143 4.933052 5.107587 30 C 6.894448 2.348891 3.609255 4.786280 4.699900 31 C 5.573901 1.360977 4.067633 3.675594 3.689673 32 H 8.022207 6.977669 6.719746 4.689145 3.122036 33 H 6.874792 3.520416 4.708725 4.149878 2.139841 34 H 4.245691 4.780141 5.736915 0.971808 3.056563 35 H 2.827621 2.259424 6.226606 3.357031 4.136690 36 H 2.446397 7.159583 10.659170 6.118754 6.843810 37 H 4.401141 8.737084 11.525867 6.758240 7.465899 38 H 6.758623 10.789833 12.868996 8.145151 8.860480 39 H 7.138348 9.603041 9.859466 5.755990 6.970024 40 H 4.946833 7.206293 8.017664 3.515970 5.076434 41 H 6.597325 4.518136 2.594750 2.234866 3.698078 42 H 8.859070 4.510462 2.590788 5.976000 6.069884 43 H 7.318832 2.557142 4.509777 5.755314 5.439287 44 H 4.215806 2.308951 6.086009 3.362710 2.081015 45 H 3.563611 3.823045 6.747544 2.749297 2.039589 46 H 4.181308 4.667318 5.562925 2.566853 5.114208 47 H 3.419379 4.403487 6.631929 3.911195 5.938712 48 H 4.575072 3.512399 4.926995 3.293828 5.229568 6 7 8 9 10 6 N 0.000000 7 N 2.277385 0.000000 8 N 4.289912 6.287452 0.000000 9 N 8.879182 10.922321 7.637761 0.000000 10 C 1.325791 1.358663 5.571128 9.589212 0.000000 11 C 2.216127 1.319946 5.552031 11.073313 2.080681 12 C 2.425557 3.606849 3.292487 9.898862 3.461872 13 C 3.290410 4.346594 2.964546 10.009124 4.243111 14 C 4.579132 5.850995 2.485368 10.070214 5.675559 15 C 5.683325 6.829751 3.221029 10.467200 6.684741 16 C 4.650385 6.378242 1.305186 8.898570 5.912643 17 C 5.983408 8.031269 2.309436 7.766448 7.308401 18 C 5.114514 7.262500 1.378596 6.866917 6.416668 19 C 7.949717 10.064251 6.486462 1.168559 8.753910 20 C 5.432345 7.685740 2.457879 5.403106 6.643093 21 C 6.529054 8.804155 3.741843 4.836333 7.711280 22 C 7.193106 9.456925 4.883247 3.515581 8.258428 23 C 6.916450 9.113160 5.093086 2.593738 7.852702 24 C 5.886536 8.033314 4.239150 3.517944 6.800290 25 C 5.062619 7.262450 2.854662 4.840209 6.133837 26 C 4.046359 4.301264 4.437467 11.378833 4.629321 27 C 4.400002 4.298199 5.234459 11.622356 4.693751 28 C 5.485524 4.864974 6.588151 12.953548 5.544232 29 C 6.187106 5.395672 7.240307 13.997566 6.258480 30 C 5.942663 5.394713 6.692061 13.806232 6.210662 31 C 4.942242 4.873115 5.349721 12.559253 5.450101 32 H 2.099010 2.146862 6.176810 9.226604 1.081096 33 H 3.244964 2.148999 6.066320 12.046886 3.142979 34 H 3.026237 4.743586 2.036326 8.200406 4.104289 35 H 5.089457 6.145994 3.315627 10.940598 6.140047 36 H 6.861417 8.940178 3.352439 7.719028 8.177610 37 H 7.068836 9.317466 4.091106 5.640224 8.296941 38 H 8.130173 10.387705 5.847612 3.492735 9.180687 39 H 5.982529 7.983916 4.875142 3.497446 6.733649 40 H 4.434598 6.531873 2.490707 5.655298 5.471128 41 H 4.164403 4.294171 5.000462 10.858342 4.441858 42 H 7.130171 6.110031 8.318582 15.012567 7.077618 43 H 6.742422 6.109248 7.437959 14.687372 7.001338 44 H 3.260720 4.006394 4.015310 10.810701 4.133282 45 H 2.491284 4.201436 2.650351 9.041048 3.735898 46 H 5.549322 6.801891 3.054029 9.776742 6.519000 47 H 6.587974 7.841206 3.534186 10.670485 7.658019 48 H 6.041005 6.837586 4.220184 11.431659 6.894506 11 12 13 14 15 11 C 0.000000 12 C 2.534418 0.000000 13 C 3.322410 1.551278 0.000000 14 C 4.766963 2.546780 1.562228 0.000000 15 C 5.817589 3.907515 2.545545 1.529239 0.000000 16 C 5.419707 2.953052 2.522602 1.500738 2.483352 17 C 7.220359 4.782954 4.829265 3.906594 4.667399 18 C 6.595972 4.326290 4.273934 3.671411 4.378271 19 C 10.123064 8.821931 8.920833 8.932499 9.355920 20 C 7.245969 5.265855 5.278708 4.934509 5.530428 21 C 8.403560 6.430263 6.586377 6.157889 6.777920 22 C 9.222999 7.470454 7.640313 7.356319 7.914143 23 C 9.034980 7.546411 7.626258 7.557806 8.022378 24 C 7.967036 6.581863 6.530311 6.601483 7.003037 25 C 7.009837 5.377730 5.264874 5.236569 5.691717 26 C 3.224752 2.503950 1.520323 2.537959 3.006688 27 C 3.540478 3.556160 2.531862 3.636986 3.693889 28 C 4.192939 4.687999 3.805669 4.791192 4.713322 29 C 4.558789 5.045421 4.346209 5.143291 5.162476 30 C 4.312946 4.367391 3.843690 4.434223 4.693810 31 C 3.660085 3.096482 2.556342 3.125869 3.645091 32 H 3.123726 4.446297 5.170514 6.571440 7.523104 33 H 1.082598 2.874234 3.512555 4.846119 5.840138 34 H 4.155003 2.579911 1.923275 2.556475 3.158001 35 H 4.936531 2.763634 2.167080 1.095048 2.152101 36 H 8.155024 5.745541 5.889166 4.942053 5.664462 37 H 8.813101 6.697571 6.927233 6.328495 7.007711 38 H 10.161605 8.396923 8.634149 8.292616 8.869740 39 H 8.060072 6.954106 6.829411 7.076014 7.385682 40 H 6.272062 4.755859 4.466316 4.601676 4.976660 41 H 3.783250 3.793618 2.724923 3.880159 3.838879 42 H 5.382508 6.089117 5.429635 6.197654 6.136722 43 H 5.001633 5.048449 4.691081 5.106199 5.409742 44 H 2.778488 1.093137 2.188171 2.836209 4.243434 45 H 3.325394 1.092380 2.181271 2.730109 4.160720 46 H 5.950176 4.192831 2.762818 2.161992 1.092313 47 H 6.794765 4.714743 3.505051 2.175190 1.092789 48 H 5.795018 4.232568 2.804962 2.170790 1.093226 16 17 18 19 20 16 C 0.000000 17 C 2.431609 0.000000 18 C 2.227981 1.375077 0.000000 19 C 7.739284 6.611745 5.698364 0.000000 20 C 3.590719 2.533527 1.463849 4.234550 0.000000 21 C 4.725548 3.009592 2.498872 3.716401 1.403467 22 C 5.979728 4.391734 3.769769 2.452282 2.426263 23 C 6.330101 5.211725 4.273187 1.425180 2.809372 24 C 5.536482 4.953946 3.761396 2.453670 2.425198 25 C 4.152300 3.779068 2.485784 3.719598 1.402538 26 C 3.863065 6.246514 5.765064 10.316960 6.775377 27 C 4.895169 7.270767 6.604737 10.623502 7.436160 28 C 6.151592 8.558778 7.958309 11.973379 8.820213 29 C 6.587820 8.989174 8.575964 12.978677 9.582391 30 C 5.865176 8.189476 7.954183 12.738876 9.087186 31 C 4.512614 6.821607 6.588169 11.472383 7.740963 32 H 6.686419 7.895271 6.910973 8.490496 6.918258 33 H 5.711943 7.650407 7.163094 11.067208 7.965202 34 H 2.547846 4.316758 3.288761 7.140398 3.870896 35 H 2.112136 4.240786 4.317176 9.789797 5.683058 36 H 3.491069 1.080382 2.216953 6.604501 2.936803 37 H 4.836550 2.698656 2.724092 4.582478 2.162057 38 H 6.871748 5.049094 4.645004 2.670701 3.410530 39 H 6.177420 5.900192 4.632689 2.673424 3.409022 40 H 3.765911 4.059251 2.686259 4.594812 2.149976 41 H 4.926594 7.195787 6.355123 9.902410 7.006862 42 H 7.655286 10.057110 9.656478 14.008339 10.658927 43 H 6.500364 8.728564 8.635752 13.602763 9.839660 44 H 3.378661 5.131672 4.947752 9.719801 6.023322 45 H 2.532572 3.918365 3.454390 7.949157 4.349075 46 H 2.770658 4.805388 4.237352 8.702320 5.163454 47 H 2.704930 4.480850 4.439392 9.549569 5.649657 48 H 3.436844 5.699771 5.430453 10.335230 6.574274 21 22 23 24 25 21 C 0.000000 22 C 1.383275 0.000000 23 C 2.413621 1.403719 0.000000 24 C 2.784011 2.422829 1.402342 0.000000 25 C 2.411349 2.786655 2.415337 1.384974 0.000000 26 C 8.097770 9.135729 9.057997 7.898735 6.677762 27 C 8.813131 9.726446 9.458514 8.190297 7.090103 28 C 10.195389 11.113282 10.829116 9.545728 8.467781 29 C 10.918177 11.932117 11.774209 10.548718 9.393562 30 C 10.358276 11.465288 11.464378 10.332550 9.094190 31 C 8.992887 10.119414 10.171883 9.086009 7.817053 32 H 7.906608 8.279712 7.739864 6.718558 6.263323 33 H 9.136822 10.044349 9.929033 8.861597 7.824872 34 H 5.255253 6.121789 5.903760 4.710339 3.521224 35 H 6.799121 8.066368 8.393108 7.520922 6.144286 36 H 2.892047 4.222454 5.276754 5.303654 4.313891 37 H 1.086145 2.132177 3.392183 3.870077 3.400710 38 H 2.147794 1.085012 2.156124 3.404648 3.871645 39 H 3.869017 3.404841 2.154829 1.085024 2.148154 40 H 3.393192 3.871109 3.398932 2.143702 1.084471 41 H 8.402213 9.204485 8.806652 7.485118 6.483104 42 H 11.998837 13.004223 12.821803 11.578991 10.444347 43 H 11.060398 12.217608 12.301324 11.219487 9.951511 44 H 7.098501 8.215189 8.418512 7.534932 6.302604 45 H 5.432243 6.485093 6.653806 5.802113 4.599829 46 H 6.467777 7.480454 7.430124 6.328725 5.097769 47 H 6.771751 7.956149 8.199999 7.304791 5.995150 48 H 7.844600 8.967277 9.022339 7.945648 6.657362 26 27 28 29 30 26 C 0.000000 27 C 1.395621 0.000000 28 C 2.409586 1.387133 0.000000 29 C 2.826666 2.430563 1.387346 0.000000 30 C 2.445333 2.789113 2.385043 1.390822 0.000000 31 C 1.396146 2.381584 2.724793 2.394739 1.385336 32 H 5.608031 5.542798 6.368629 7.171422 7.223505 33 H 3.018838 3.404720 3.779833 3.841156 3.492964 34 H 3.191736 3.605133 4.991656 5.874142 5.632884 35 H 2.748669 4.034967 4.993831 5.045942 4.088159 36 H 7.298090 8.345329 9.626313 10.022495 9.176103 37 H 8.435956 9.282501 10.646007 11.256256 10.577893 38 H 10.140915 10.774755 12.161735 12.950038 12.437688 39 H 8.090230 8.201356 9.510486 10.607725 10.530324 40 H 5.798327 6.097850 7.463748 8.445004 8.238148 41 H 2.146817 1.082677 2.149663 3.406867 3.871640 42 H 3.910269 3.405274 2.146703 1.083866 2.165298 43 H 3.411717 3.872756 3.383509 2.165802 1.084236 44 H 2.716516 3.946718 4.869552 4.919776 3.997778 45 H 3.454529 4.476464 5.691240 6.105820 5.403969 46 H 3.339197 3.699470 4.812228 5.524504 5.290175 47 H 4.013185 4.751094 5.689749 6.021955 5.458144 48 H 2.666941 3.201951 3.975837 4.310524 3.923373 31 32 33 34 35 31 C 0.000000 32 H 6.494540 0.000000 33 H 3.057238 4.157149 0.000000 34 H 4.431605 4.727980 4.753403 0.000000 35 H 2.810360 7.110876 4.816164 3.548554 0.000000 36 H 7.812900 8.715548 8.591701 5.357416 5.182247 37 H 9.196707 8.572498 9.470964 5.833416 6.822107 38 H 11.078831 9.172348 10.979522 7.173464 8.942770 39 H 9.355598 6.527349 8.993757 4.932740 8.055099 40 H 7.012362 5.660547 7.068541 2.611380 5.590265 41 H 3.369445 5.147065 3.935057 3.162521 4.521454 42 H 3.389597 7.947621 4.600300 6.927361 6.055513 43 H 2.135151 8.033516 4.065715 6.553443 4.557982 44 H 2.774386 5.166095 2.757568 3.591809 2.609137 45 H 4.086706 4.578978 3.826355 2.493972 3.044031 46 H 4.281788 7.247390 6.125894 2.728750 3.058641 47 H 4.451779 8.489372 6.791652 3.990559 2.520076 48 H 3.107938 7.778558 5.649956 3.798999 2.475544 36 37 38 39 40 36 H 0.000000 37 H 2.214553 0.000000 38 H 4.667654 2.458801 0.000000 39 H 6.329099 4.955054 4.298704 0.000000 40 H 4.801383 4.296968 4.956107 2.475382 0.000000 41 H 8.273872 8.979545 10.274323 7.392399 5.440326 42 H 11.085547 12.339240 14.026157 11.600363 9.479935 43 H 9.662721 11.195989 13.156968 11.471753 9.143456 44 H 6.024981 7.223746 9.085409 7.971306 5.750312 45 H 4.831069 5.669742 7.377189 6.288062 4.146056 46 H 5.815589 6.848224 8.478088 6.606752 4.298461 47 H 5.367941 6.878976 8.844869 7.783444 5.424237 48 H 6.693534 8.081874 9.936504 8.250262 5.865986 41 42 43 44 45 41 H 0.000000 42 H 4.290324 0.000000 43 H 4.955333 2.526879 0.000000 44 H 4.434049 5.914034 4.476896 0.000000 45 H 4.555099 7.160137 6.049465 1.774492 0.000000 46 H 3.532193 6.491848 6.126867 4.763220 4.370078 47 H 4.915690 6.948533 6.043140 4.945453 4.821917 48 H 3.547169 5.218888 4.630677 4.437613 4.724979 46 47 48 46 H 0.000000 47 H 1.775189 0.000000 48 H 1.770720 1.770912 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370936 0.0736296 0.0647856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.8050198822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3128.8003734821 Hartrees. 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-54107.chk" B after Tr= 0.004851 -0.009931 0.011220 Rot= 1.000000 0.000360 0.000003 -0.000131 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27402259 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064130 0.000025644 -0.000022728 2 9 -0.000080191 -0.000038201 0.000019425 3 9 0.000009526 0.000000204 0.000007808 4 8 0.000150801 0.000048237 0.000046815 5 7 0.000088993 -0.000333096 0.000023599 6 7 0.000023155 0.000013163 -0.000039297 7 7 -0.000027076 0.000041824 -0.000039940 8 7 -0.000051215 -0.000037676 -0.000028392 9 7 -0.000045133 -0.000000932 0.000052521 10 6 0.000019592 -0.000028756 0.000065183 11 6 -0.000068201 0.000213725 0.000063451 12 6 0.000025405 0.000080081 0.000018092 13 6 -0.000109085 0.000085144 0.000073687 14 6 0.000006332 0.000050091 0.000001127 15 6 -0.000023014 -0.000015946 -0.000048628 16 6 0.000043573 -0.000050408 0.000026696 17 6 -0.000034702 -0.000019567 0.000000323 18 6 0.000034182 -0.000006290 0.000050291 19 6 0.000092032 -0.000001682 -0.000110115 20 6 -0.000008068 -0.000011284 0.000032783 21 6 -0.000037510 0.000001503 -0.000001706 22 6 -0.000003144 0.000025971 -0.000016637 23 6 -0.000042887 0.000005691 0.000036900 24 6 0.000039133 -0.000004405 0.000007520 25 6 -0.000017268 0.000000560 -0.000032117 26 6 0.000023064 -0.000025483 -0.000005651 27 6 0.000015192 -0.000025073 -0.000010896 28 6 -0.000009914 0.000002223 0.000007625 29 6 -0.000004722 0.000000861 0.000004053 30 6 -0.000015479 0.000003744 -0.000009225 31 6 0.000046056 -0.000007737 -0.000029228 32 1 -0.000007278 -0.000007610 -0.000007343 33 1 -0.000014698 -0.000057534 -0.000038220 34 1 -0.000037079 -0.000085910 -0.000050197 35 1 -0.000010791 0.000031461 -0.000026525 36 1 0.000035538 0.000022297 0.000019160 37 1 -0.000002553 -0.000009805 -0.000002991 38 1 -0.000005671 0.000007327 -0.000002273 39 1 -0.000012152 0.000001046 -0.000009143 40 1 0.000021281 0.000069525 0.000000209 41 1 -0.000005580 -0.000003634 -0.000007495 42 1 0.000001465 -0.000003852 0.000004116 43 1 0.000005159 -0.000006620 0.000003126 44 1 0.000057776 0.000017004 -0.000024964 45 1 -0.000021818 0.000043486 -0.000011923 46 1 0.000005728 0.000000001 -0.000000658 47 1 0.000013569 0.000007237 0.000006010 48 1 0.000001803 -0.000016548 0.000005772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333096 RMS 0.000049594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164893 RMS 0.000040850 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.36D-06 DEPred=-1.50D-06 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 3.8293D-01 1.8557D-01 Trust test= 2.91D+00 RLast= 6.19D-02 DXMaxT set to 2.28D-01 ITU= 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- -0.00399 0.00242 0.00310 0.00400 0.00912 Eigenvalues --- 0.01068 0.01161 0.01313 0.01429 0.01646 Eigenvalues --- 0.01719 0.01756 0.01815 0.01851 0.02006 Eigenvalues --- 0.02047 0.02054 0.02102 0.02128 0.02134 Eigenvalues --- 0.02172 0.02173 0.02179 0.02191 0.02205 Eigenvalues --- 0.02218 0.02230 0.02235 0.02244 0.02255 Eigenvalues --- 0.02259 0.02274 0.02374 0.02459 0.02483 Eigenvalues --- 0.02707 0.03382 0.03650 0.04342 0.04806 Eigenvalues --- 0.05078 0.05408 0.05429 0.05578 0.05673 Eigenvalues --- 0.05989 0.07306 0.08330 0.09681 0.12922 Eigenvalues --- 0.14928 0.15974 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16023 0.16048 0.16362 0.17060 Eigenvalues --- 0.18332 0.19370 0.20281 0.22034 0.22409 Eigenvalues --- 0.22979 0.23083 0.23507 0.23601 0.23718 Eigenvalues --- 0.23981 0.24038 0.24685 0.24741 0.24999 Eigenvalues --- 0.25007 0.25021 0.25193 0.25253 0.26004 Eigenvalues --- 0.27504 0.28331 0.29512 0.29961 0.30289 Eigenvalues --- 0.31071 0.33387 0.33625 0.34446 0.34487 Eigenvalues --- 0.34515 0.34564 0.34624 0.35251 0.35393 Eigenvalues --- 0.35397 0.35468 0.35500 0.35538 0.35659 Eigenvalues --- 0.35688 0.35862 0.35951 0.36851 0.38310 Eigenvalues --- 0.38676 0.41532 0.41689 0.42199 0.43016 Eigenvalues --- 0.43514 0.44035 0.45049 0.45172 0.46281 Eigenvalues --- 0.46476 0.46855 0.46920 0.47199 0.47679 Eigenvalues --- 0.47924 0.48222 0.49450 0.49937 0.50909 Eigenvalues --- 0.53006 0.53112 0.55120 0.56585 0.57717 Eigenvalues --- 0.61244 0.63720 1.22354 Use linear search instead of GDIIS. RFO step: Lambda=-3.99783391D-03 EMin=-3.98526031D-03 I= 1 Eig= -3.99D-03 Dot1= -1.28D-04 I= 1 Stepn= -5.69D-01 RXN= 5.69D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.28D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.69D-01 in eigenvector direction(s). Step.Grad= -9.30D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19991710 RMS(Int)= 0.01270590 Iteration 2 RMS(Cart)= 0.04482546 RMS(Int)= 0.00056965 Iteration 3 RMS(Cart)= 0.00119765 RMS(Int)= 0.00010378 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00010378 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30120 0.00006 0.00000 0.00370 0.00362 3.30482 R2 3.23836 0.00008 0.00000 0.00926 0.00928 3.24764 R3 2.57187 0.00007 0.00000 0.00146 0.00146 2.57334 R4 2.53763 0.00000 0.00000 0.00002 0.00002 2.53765 R5 2.65616 0.00011 0.00000 0.00236 0.00236 2.65851 R6 1.83645 -0.00001 0.00000 0.00180 0.00180 1.83825 R7 2.56822 -0.00001 0.00000 -0.00265 -0.00265 2.56557 R8 2.55470 0.00005 0.00000 -0.00099 -0.00094 2.55376 R9 2.72695 -0.00006 0.00000 -0.00790 -0.00790 2.71905 R10 2.50538 0.00000 0.00000 0.00193 0.00187 2.50725 R11 2.56750 0.00007 0.00000 0.00247 0.00243 2.56993 R12 2.49434 -0.00001 0.00000 0.00039 0.00043 2.49476 R13 2.46644 -0.00011 0.00000 -0.00169 -0.00175 2.46470 R14 2.60517 -0.00007 0.00000 -0.00025 -0.00021 2.60496 R15 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20825 R16 2.04298 -0.00001 0.00000 -0.00110 -0.00110 2.04187 R17 2.04581 0.00001 0.00000 0.00116 0.00116 2.04698 R18 2.93149 -0.00001 0.00000 0.00302 0.00302 2.93451 R19 2.06573 -0.00003 0.00000 0.00015 0.00015 2.06588 R20 2.06430 -0.00002 0.00000 -0.00282 -0.00282 2.06148 R21 2.95218 0.00001 0.00000 0.00862 0.00862 2.96081 R22 2.87299 -0.00002 0.00000 0.00637 0.00637 2.87937 R23 2.88984 0.00004 0.00000 0.00592 0.00592 2.89576 R24 2.83598 -0.00000 0.00000 0.01107 0.01107 2.84706 R25 2.06934 0.00003 0.00000 -0.00280 -0.00280 2.06654 R26 2.06417 0.00000 0.00000 0.00069 0.00069 2.06486 R27 2.06507 -0.00001 0.00000 -0.00077 -0.00077 2.06430 R28 2.06590 -0.00001 0.00000 0.00004 0.00004 2.06594 R29 2.59852 0.00002 0.00000 -0.00181 -0.00173 2.59679 R30 2.04163 -0.00001 0.00000 0.00005 0.00005 2.04168 R31 2.76627 -0.00007 0.00000 -0.00096 -0.00096 2.76531 R32 2.69320 -0.00000 0.00000 0.00007 0.00007 2.69327 R33 2.65217 -0.00003 0.00000 -0.00283 -0.00282 2.64935 R34 2.65041 0.00000 0.00000 0.00350 0.00352 2.65394 R35 2.61401 -0.00000 0.00000 0.00059 0.00058 2.61459 R36 2.05252 -0.00000 0.00000 0.00043 0.00043 2.05294 R37 2.65264 0.00004 0.00000 0.00092 0.00090 2.65354 R38 2.05037 -0.00000 0.00000 -0.00013 -0.00013 2.05025 R39 2.65004 -0.00001 0.00000 -0.00085 -0.00086 2.64918 R40 2.61722 -0.00002 0.00000 -0.00080 -0.00079 2.61643 R41 2.05040 -0.00001 0.00000 -0.00074 -0.00074 2.04966 R42 2.04935 0.00002 0.00000 -0.00128 -0.00128 2.04808 R43 2.63734 0.00000 0.00000 0.00247 0.00248 2.63982 R44 2.63833 -0.00000 0.00000 0.00217 0.00217 2.64051 R45 2.62130 -0.00001 0.00000 0.00084 0.00084 2.62215 R46 2.04596 -0.00001 0.00000 -0.00144 -0.00144 2.04452 R47 2.62170 0.00001 0.00000 -0.00038 -0.00038 2.62132 R48 2.62827 0.00000 0.00000 -0.00113 -0.00114 2.62714 R49 2.04821 -0.00001 0.00000 0.00004 0.00004 2.04825 R50 2.61791 -0.00001 0.00000 0.00005 0.00005 2.61796 R51 2.04891 -0.00001 0.00000 -0.00032 -0.00032 2.04859 A1 1.55816 -0.00003 0.00000 0.00275 0.00244 1.56060 A2 1.85993 0.00003 0.00000 -0.02046 -0.02046 1.83947 A3 1.91403 0.00002 0.00000 0.00082 0.00078 1.91481 A4 2.09228 0.00013 0.00000 0.01229 0.01214 2.10442 A5 2.27073 -0.00014 0.00000 -0.00997 -0.01017 2.26056 A6 1.77313 -0.00000 0.00000 -0.00112 -0.00114 1.77199 A7 1.77889 -0.00001 0.00000 -0.00374 -0.00367 1.77522 A8 1.95830 0.00005 0.00000 0.01508 0.01484 1.97314 A9 2.02567 -0.00000 0.00000 0.00168 0.00160 2.02727 A10 2.11304 -0.00000 0.00000 -0.00111 -0.00114 2.11190 A11 2.14444 0.00000 0.00000 -0.00071 -0.00074 2.14370 A12 1.93288 -0.00001 0.00000 0.00260 0.00249 1.93537 A13 2.14069 -0.00003 0.00000 -0.00926 -0.00955 2.13114 A14 2.20956 0.00004 0.00000 0.00703 0.00673 2.21629 A15 1.95268 0.00002 0.00000 -0.02120 -0.02136 1.93132 A16 1.91120 -0.00004 0.00000 -0.01302 -0.01333 1.89787 A17 1.85509 -0.00000 0.00000 0.01340 0.01357 1.86866 A18 1.92826 0.00004 0.00000 -0.00459 -0.00500 1.92326 A19 1.91955 -0.00002 0.00000 0.02426 0.02434 1.94389 A20 1.89491 0.00000 0.00000 0.00238 0.00240 1.89731 A21 1.92059 -0.00006 0.00000 0.00350 0.00341 1.92400 A22 1.92547 0.00005 0.00000 -0.00365 -0.00373 1.92175 A23 1.86088 -0.00001 0.00000 0.00013 0.00011 1.86098 A24 1.91577 0.00002 0.00000 0.01758 0.01759 1.93335 A25 1.90605 0.00009 0.00000 -0.02246 -0.02247 1.88359 A26 1.93438 -0.00008 0.00000 0.00408 0.00418 1.93856 A27 1.93471 0.00001 0.00000 -0.00793 -0.00803 1.92668 A28 1.93512 -0.00008 0.00000 0.00985 0.00986 1.94498 A29 1.88473 0.00003 0.00000 -0.00280 -0.00286 1.88187 A30 1.92134 0.00006 0.00000 0.01121 0.01123 1.93257 A31 1.90350 -0.00002 0.00000 -0.00775 -0.00779 1.89571 A32 1.88307 0.00001 0.00000 -0.00306 -0.00302 1.88005 A33 1.91982 -0.00001 0.00000 -0.00189 -0.00189 1.91793 A34 1.93761 -0.00001 0.00000 -0.00240 -0.00240 1.93521 A35 1.93104 0.00002 0.00000 0.00695 0.00695 1.93798 A36 1.89653 0.00000 0.00000 0.00088 0.00087 1.89740 A37 1.88898 -0.00001 0.00000 -0.00224 -0.00224 1.88674 A38 1.88868 -0.00000 0.00000 -0.00138 -0.00138 1.88730 A39 1.98491 0.00001 0.00000 -0.01091 -0.01117 1.97374 A40 2.12440 0.00011 0.00000 0.01293 0.01306 2.13746 A41 2.17369 -0.00012 0.00000 -0.00199 -0.00186 2.17183 A42 1.93367 -0.00002 0.00000 0.00030 -0.00035 1.93332 A43 2.10364 0.00004 0.00000 0.00427 0.00370 2.10734 A44 2.24584 -0.00002 0.00000 -0.00415 -0.00472 2.24113 A45 1.98969 0.00000 0.00000 -0.00753 -0.00763 1.98206 A46 2.08861 -0.00016 0.00000 -0.00921 -0.00927 2.07934 A47 2.20489 0.00016 0.00000 0.01678 0.01672 2.22161 A48 2.11626 0.00009 0.00000 0.00130 0.00123 2.11749 A49 2.09891 -0.00015 0.00000 -0.00277 -0.00284 2.09607 A50 2.06801 0.00005 0.00000 0.00147 0.00149 2.06950 A51 2.11299 -0.00005 0.00000 -0.00328 -0.00328 2.10971 A52 2.09466 0.00003 0.00000 0.00020 0.00016 2.09482 A53 2.07551 0.00003 0.00000 0.00318 0.00314 2.07865 A54 2.09438 0.00001 0.00000 0.00237 0.00235 2.09673 A55 2.10267 -0.00001 0.00000 -0.00188 -0.00189 2.10078 A56 2.08613 0.00000 0.00000 -0.00046 -0.00047 2.08566 A57 2.09774 0.00002 0.00000 0.00245 0.00245 2.10019 A58 2.10140 -0.00003 0.00000 -0.00322 -0.00322 2.09818 A59 2.08405 0.00001 0.00000 0.00077 0.00076 2.08481 A60 2.09646 -0.00003 0.00000 -0.00256 -0.00253 2.09393 A61 2.08602 0.00003 0.00000 0.00332 0.00330 2.08932 A62 2.10071 0.00000 0.00000 -0.00076 -0.00078 2.09993 A63 2.11047 0.00000 0.00000 0.00125 0.00119 2.11166 A64 2.07860 -0.00000 0.00000 0.00247 0.00231 2.08091 A65 2.09411 0.00000 0.00000 -0.00365 -0.00380 2.09031 A66 2.10241 0.00002 0.00000 0.00856 0.00850 2.11091 A67 2.13617 -0.00004 0.00000 -0.00673 -0.00678 2.12939 A68 2.04370 0.00002 0.00000 -0.00253 -0.00257 2.04113 A69 2.09389 -0.00002 0.00000 -0.00109 -0.00110 2.09279 A70 2.08596 0.00001 0.00000 0.00175 0.00173 2.08769 A71 2.10322 0.00001 0.00000 -0.00053 -0.00054 2.10268 A72 2.07305 -0.00001 0.00000 -0.00126 -0.00126 2.07179 A73 2.07494 0.00001 0.00000 -0.00078 -0.00078 2.07417 A74 2.13519 0.00001 0.00000 0.00204 0.00204 2.13722 A75 2.06466 0.00001 0.00000 0.00008 0.00007 2.06472 A76 2.09637 -0.00001 0.00000 0.00039 0.00039 2.09676 A77 2.12216 -0.00000 0.00000 -0.00048 -0.00048 2.12168 A78 2.08081 -0.00001 0.00000 -0.00149 -0.00149 2.07931 A79 2.12249 0.00001 0.00000 0.00069 0.00069 2.12317 A80 2.07989 0.00000 0.00000 0.00080 0.00080 2.08070 A81 2.08280 -0.00001 0.00000 -0.00202 -0.00202 2.08078 A82 2.05217 0.00001 0.00000 -0.00101 -0.00102 2.05115 A83 2.14813 -0.00000 0.00000 0.00301 0.00302 2.15115 A84 3.14141 -0.00015 0.00000 -0.18102 -0.18102 2.96038 A85 3.14370 -0.00000 0.00000 -0.00253 -0.00253 3.14117 D1 -0.00084 0.00000 0.00000 -0.04399 -0.04382 -0.04466 D2 3.12102 0.00004 0.00000 -0.04205 -0.04193 3.07910 D3 0.00582 0.00002 0.00000 0.04764 0.04788 0.05370 D4 -3.12887 -0.00003 0.00000 -0.01106 -0.01115 -3.14002 D5 1.09704 0.00004 0.00000 0.02357 0.02358 1.12062 D6 -1.01939 0.00003 0.00000 0.00170 0.00173 -1.01765 D7 -3.12108 0.00011 0.00000 -0.00124 -0.00128 -3.12236 D8 0.01509 -0.00001 0.00000 -0.01705 -0.01703 -0.00194 D9 3.04944 0.00002 0.00000 0.00948 0.00981 3.05925 D10 -0.01852 0.00001 0.00000 0.01168 0.01168 -0.00684 D11 3.13309 -0.00001 0.00000 -0.02590 -0.02579 3.10730 D12 -3.03848 -0.00005 0.00000 -0.02034 -0.02019 -3.05867 D13 0.11313 -0.00007 0.00000 -0.05792 -0.05767 0.05547 D14 -1.59606 0.00003 0.00000 -0.00184 -0.00175 -1.59781 D15 2.54321 0.00000 0.00000 0.02764 0.02746 2.57067 D16 0.49950 0.00002 0.00000 0.02414 0.02411 0.52362 D17 1.41337 0.00009 0.00000 0.03207 0.03224 1.44561 D18 -0.73054 0.00005 0.00000 0.06155 0.06145 -0.66910 D19 -2.77425 0.00008 0.00000 0.05805 0.05810 -2.71615 D20 -0.00758 0.00000 0.00000 0.01788 0.01789 0.01031 D21 3.12603 0.00001 0.00000 -0.00013 -0.00013 3.12590 D22 -0.00294 0.00000 0.00000 -0.01134 -0.01135 -0.01428 D23 -3.13640 -0.00000 0.00000 0.00703 0.00704 -3.12936 D24 0.01268 -0.00001 0.00000 -0.00069 -0.00068 0.01200 D25 -3.13942 0.00002 0.00000 0.03861 0.03894 -3.10048 D26 -0.00442 -0.00002 0.00000 0.02733 0.02729 0.02286 D27 -3.12564 -0.00006 0.00000 0.02513 0.02516 -3.10048 D28 0.00913 0.00004 0.00000 0.01063 0.01063 0.01977 D29 -3.13446 0.00005 0.00000 0.03170 0.03142 -3.10304 D30 0.87596 -0.00001 0.00000 -0.01880 -0.01891 0.85706 D31 2.99819 0.00002 0.00000 -0.00968 -0.00969 2.98849 D32 -1.16106 -0.00001 0.00000 -0.00786 -0.00799 -1.16905 D33 3.01016 -0.00003 0.00000 -0.05351 -0.05349 2.95667 D34 -1.15080 0.00000 0.00000 -0.04438 -0.04428 -1.19508 D35 0.97314 -0.00003 0.00000 -0.04256 -0.04257 0.93057 D36 -1.18146 -0.00001 0.00000 -0.03796 -0.03794 -1.21939 D37 0.94076 0.00002 0.00000 -0.02883 -0.02872 0.91204 D38 3.06471 -0.00001 0.00000 -0.02701 -0.02702 3.03769 D39 -1.00929 0.00001 0.00000 0.01135 0.01137 -0.99792 D40 1.13021 0.00003 0.00000 0.02700 0.02698 1.15719 D41 -3.09344 0.00001 0.00000 0.02721 0.02721 -3.06624 D42 -3.12858 0.00005 0.00000 -0.00213 -0.00209 -3.13067 D43 -0.98909 0.00007 0.00000 0.01351 0.01353 -0.97556 D44 1.07045 0.00005 0.00000 0.01373 0.01375 1.08419 D45 1.04770 -0.00002 0.00000 0.01176 0.01175 1.05945 D46 -3.09599 -0.00000 0.00000 0.02740 0.02737 -3.06863 D47 -1.03646 -0.00002 0.00000 0.02762 0.02759 -1.00887 D48 -0.04674 -0.00002 0.00000 0.04411 0.04407 -0.00267 D49 -3.14119 -0.00004 0.00000 0.06245 0.06242 -3.07877 D50 2.02784 -0.00005 0.00000 0.03636 0.03638 2.06421 D51 -1.06661 -0.00007 0.00000 0.05470 0.05473 -1.01189 D52 -2.14270 -0.00002 0.00000 0.04615 0.04615 -2.09655 D53 1.04603 -0.00004 0.00000 0.06448 0.06450 1.11053 D54 1.00855 -0.00003 0.00000 0.00858 0.00855 1.01710 D55 3.10830 -0.00004 0.00000 0.00688 0.00686 3.11516 D56 -1.07758 -0.00003 0.00000 0.00817 0.00814 -1.06944 D57 -1.13892 0.00003 0.00000 -0.00627 -0.00627 -1.14518 D58 0.96083 0.00002 0.00000 -0.00796 -0.00796 0.95287 D59 3.05813 0.00003 0.00000 -0.00667 -0.00667 3.05146 D60 3.08141 -0.00000 0.00000 -0.00449 -0.00446 3.07694 D61 -1.10203 -0.00001 0.00000 -0.00618 -0.00615 -1.10819 D62 0.99527 -0.00000 0.00000 -0.00489 -0.00486 0.99041 D63 2.42637 0.00002 0.00000 0.12107 0.12105 2.54742 D64 -0.73715 0.00006 0.00000 0.12316 0.12309 -0.61407 D65 -1.70958 0.00001 0.00000 0.12550 0.12557 -1.58401 D66 1.41008 0.00005 0.00000 0.12759 0.12761 1.53769 D67 0.36583 0.00002 0.00000 0.12071 0.12074 0.48657 D68 -2.79770 0.00006 0.00000 0.12280 0.12278 -2.67492 D69 -0.00963 -0.00004 0.00000 -0.04356 -0.04355 -0.05318 D70 3.13412 -0.00005 0.00000 -0.06625 -0.06634 3.06779 D71 3.12434 0.00002 0.00000 0.02125 0.02125 -3.13760 D72 -0.01509 0.00001 0.00000 -0.00144 -0.00154 -0.01663 D73 3.06053 0.00005 0.00000 0.15584 0.15582 -3.06683 D74 -0.08067 0.00007 0.00000 0.17252 0.17249 0.09182 D75 -0.08333 0.00006 0.00000 0.17971 0.17974 0.09641 D76 3.05865 0.00008 0.00000 0.19638 0.19641 -3.02813 D77 3.13766 0.00001 0.00000 0.01864 0.01868 -3.12684 D78 -0.01220 0.00002 0.00000 0.03151 0.03152 0.01932 D79 -0.00431 -0.00001 0.00000 0.00225 0.00226 -0.00206 D80 3.12900 -0.00000 0.00000 0.01512 0.01510 -3.13908 D81 -3.13926 -0.00001 0.00000 -0.01439 -0.01439 3.12953 D82 -0.00027 0.00002 0.00000 0.01474 0.01479 0.01452 D83 0.00272 0.00001 0.00000 0.00183 0.00182 0.00454 D84 -3.14149 0.00004 0.00000 0.03096 0.03100 -3.11048 D85 0.00247 -0.00000 0.00000 -0.00678 -0.00678 -0.00430 D86 3.14031 0.00000 0.00000 0.00335 0.00335 -3.13952 D87 -3.13093 -0.00001 0.00000 -0.01949 -0.01949 3.13276 D88 0.00691 -0.00000 0.00000 -0.00936 -0.00936 -0.00245 D89 -3.14127 0.00001 0.00000 0.00965 0.00966 -3.13161 D90 0.00102 0.00001 0.00000 0.00721 0.00721 0.00823 D91 0.00404 0.00000 0.00000 -0.00039 -0.00038 0.00366 D92 -3.13686 0.00001 0.00000 -0.00283 -0.00283 -3.13969 D93 3.13970 -0.00000 0.00000 -0.00564 -0.00564 3.13407 D94 -0.00193 -0.00001 0.00000 -0.01069 -0.01068 -0.01261 D95 -0.00259 -0.00001 0.00000 -0.00320 -0.00318 -0.00577 D96 3.13896 -0.00001 0.00000 -0.00824 -0.00823 3.13074 D97 0.00070 -0.00000 0.00000 -0.00131 -0.00131 -0.00062 D98 -3.13826 -0.00003 0.00000 -0.03071 -0.03066 3.11426 D99 -3.14085 -0.00000 0.00000 0.00378 0.00376 -3.13709 D100 0.00337 -0.00003 0.00000 -0.02562 -0.02559 -0.02222 D101 -3.09661 0.00000 0.00000 0.00793 0.00801 -3.08860 D102 0.02879 -0.00001 0.00000 0.01708 0.01714 0.04594 D103 0.00028 0.00002 0.00000 -0.00959 -0.00958 -0.00931 D104 3.12567 0.00001 0.00000 -0.00045 -0.00045 3.12523 D105 -0.03324 -0.00003 0.00000 -0.00577 -0.00569 -0.03893 D106 3.09402 0.00001 0.00000 -0.00740 -0.00731 3.08671 D107 -3.12919 -0.00005 0.00000 0.01170 0.01167 -3.11751 D108 -0.00193 -0.00001 0.00000 0.01007 0.01006 0.00813 D109 3.14114 -0.00001 0.00000 0.00261 0.00262 -3.13943 D110 0.00181 -0.00001 0.00000 0.00238 0.00240 0.00420 D111 0.01590 -0.00000 0.00000 -0.00664 -0.00662 0.00928 D112 -3.12343 -0.00000 0.00000 -0.00688 -0.00684 -3.13027 D113 -3.14157 -0.00000 0.00000 0.00474 0.00475 -3.13681 D114 -0.00186 0.00000 0.00000 -0.00051 -0.00050 -0.00236 D115 -0.00224 -0.00000 0.00000 0.00498 0.00497 0.00273 D116 3.13747 0.00001 0.00000 -0.00027 -0.00028 3.13719 D117 0.00059 0.00001 0.00000 -0.00467 -0.00468 -0.00409 D118 3.14057 0.00002 0.00000 -0.00525 -0.00525 3.13533 D119 -3.13909 0.00000 0.00000 0.00066 0.00065 -3.13844 D120 0.00090 0.00001 0.00000 0.00008 0.00008 0.00098 D121 3.12900 0.00003 0.00000 -0.00455 -0.00452 3.12448 D122 0.00151 -0.00000 0.00000 -0.00293 -0.00292 -0.00141 D123 -0.01102 0.00003 0.00000 -0.00398 -0.00397 -0.01499 D124 -3.13852 -0.00001 0.00000 -0.00237 -0.00237 -3.14089 Item Value Threshold Converged? Maximum Force 0.000165 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 1.527252 0.000006 NO RMS Displacement 0.236411 0.000004 NO Predicted change in Energy=-7.730892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.094184 7.670013 6.570258 2 9 0 -1.931162 11.018605 3.090865 3 9 0 2.112126 9.543343 -0.214149 4 8 0 1.015964 8.215059 4.267136 5 7 0 1.324101 10.851386 5.086067 6 7 0 2.317371 10.418923 5.904349 7 7 0 3.091708 11.999092 4.453851 8 7 0 -0.552351 7.385263 6.490556 9 7 0 3.724597 4.882397 12.305813 10 6 0 3.347358 11.135187 5.472564 11 6 0 1.808203 11.781950 4.234035 12 6 0 0.017758 10.250656 5.139992 13 6 0 -0.087501 9.076703 4.128961 14 6 0 -1.421280 8.281520 4.337646 15 6 0 -1.508890 7.116318 3.346289 16 6 0 -1.551547 7.786895 5.754760 17 6 0 -2.303347 6.976294 7.929242 18 6 0 -0.943996 6.933513 7.732634 19 6 0 3.063176 5.278030 11.427451 20 6 0 0.076343 6.496243 8.686083 21 6 0 -0.273846 5.946002 9.927105 22 6 0 0.698625 5.551573 10.828785 23 6 0 2.057947 5.694153 10.506801 24 6 0 2.419070 6.247654 9.270472 25 6 0 1.438358 6.641972 8.376205 26 6 0 -0.011740 9.660167 2.723445 27 6 0 1.024257 9.308867 1.854703 28 6 0 1.107822 9.900780 0.602491 29 6 0 0.194562 10.848689 0.164775 30 6 0 -0.837308 11.214651 1.021530 31 6 0 -0.919573 10.620974 2.270534 32 1 0 4.320955 11.043098 5.932063 33 1 0 1.191245 12.239807 3.470438 34 1 0 0.940291 7.839959 5.161469 35 1 0 -2.252455 8.965930 4.146282 36 1 0 -2.864193 6.686144 8.805910 37 1 0 -1.320369 5.820411 10.190198 38 1 0 0.418259 5.124945 11.786117 39 1 0 3.467763 6.369062 9.021615 40 1 0 1.720966 7.092860 7.432041 41 1 0 1.760430 8.580334 2.167476 42 1 0 0.298029 11.290064 -0.819755 43 1 0 -1.577429 11.954011 0.737325 44 1 0 -0.729849 11.014548 4.910484 45 1 0 -0.135065 9.908117 6.164368 46 1 0 -0.650358 6.452880 3.475594 47 1 0 -2.423717 6.540147 3.502543 48 1 0 -1.506482 7.477815 2.314541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967077 0.000000 3 F 8.754611 5.426573 0.000000 4 O 4.742865 4.234269 4.800815 0.000000 5 N 5.643155 3.821719 5.515818 2.777736 0.000000 6 N 6.106134 5.130823 6.184237 3.038280 1.357643 7 N 7.841260 5.296066 5.364747 4.320009 2.200309 8 N 2.558974 5.163351 7.530592 2.844604 4.184217 9 N 9.336122 12.432052 13.456371 9.113927 9.670364 10 C 7.396339 5.792138 6.033115 3.926271 2.079300 11 C 6.811707 3.984016 4.988995 3.653963 1.351392 12 C 4.288305 2.930350 5.792538 2.429393 1.438860 13 C 4.120540 2.871883 4.890677 1.406825 2.461336 14 C 2.856064 3.050586 5.898813 2.439170 3.834249 15 C 3.635066 3.933369 5.628404 2.903460 5.000340 16 C 1.748836 4.205282 7.220491 2.998077 4.255304 17 C 1.718577 6.315749 9.612542 5.095428 6.021492 18 C 2.552814 6.261668 8.905192 4.182521 5.243883 19 C 8.199206 11.286995 12.434799 8.005456 8.619734 20 C 3.988319 7.469156 9.625142 4.833664 5.786561 21 C 4.711151 8.672495 11.021740 6.232775 7.074735 22 C 6.083439 9.832579 11.827028 7.088730 7.839518 23 C 6.778263 9.962876 11.391136 6.809855 7.517975 24 C 6.301605 8.937227 10.045586 5.556326 6.316846 25 C 4.986206 7.644828 9.092090 4.420121 5.343897 26 C 5.316026 2.380027 3.626833 2.351062 2.964027 27 C 6.471774 3.631226 2.349167 2.648833 3.593186 28 C 7.632000 4.083744 1.342866 4.034813 4.588343 29 C 7.870835 3.620715 2.350439 4.943690 5.049256 30 C 6.960340 2.348851 3.608231 4.792298 4.617804 31 C 5.650197 1.361751 4.065235 3.677112 3.607546 32 H 8.171247 6.867458 6.701053 4.657548 3.119871 33 H 6.989764 3.374143 4.657802 4.106586 2.134390 34 H 4.276746 4.757775 5.759512 0.972758 3.036724 35 H 2.874642 2.330366 6.196478 3.355738 4.150891 36 H 2.453372 7.232047 10.690594 6.163901 6.980565 37 H 4.435246 8.820136 11.571201 6.802607 7.639115 38 H 6.783790 10.763940 12.899528 8.151143 8.860211 39 H 7.124659 9.270406 9.859673 5.658984 6.338379 40 H 4.925591 6.898936 8.038787 3.431178 4.448327 41 H 6.616680 4.519476 2.592916 2.257483 3.723739 42 H 8.900796 4.509539 2.590123 5.987282 6.010324 43 H 7.394342 2.557199 4.508818 5.758907 5.342866 44 H 4.419371 2.180409 6.041783 3.361384 2.067889 45 H 3.732324 3.729017 6.772622 2.791201 2.044910 46 H 4.126820 4.757553 5.549458 2.551165 5.083204 47 H 3.337213 4.524231 6.588389 3.901454 5.927940 48 H 4.546302 3.649688 4.873911 3.273972 5.203320 6 7 8 9 10 6 N 0.000000 7 N 2.280455 0.000000 8 N 4.216876 6.222118 0.000000 9 N 8.579752 10.616082 7.640277 0.000000 10 C 1.326780 1.359951 5.505086 9.270004 0.000000 11 C 2.215185 1.320173 5.476765 10.790273 2.078763 12 C 2.429152 3.602359 3.218622 9.690607 3.461104 13 C 3.276731 4.330506 2.941800 9.949131 4.223847 14 C 4.582638 5.848154 2.488642 10.076000 5.671981 15 C 5.664905 6.799535 3.297531 10.613805 6.652481 16 C 4.681718 6.402717 1.304261 8.898882 5.940536 17 C 6.107612 8.149445 2.302837 7.737886 7.433849 18 C 5.111480 7.259298 1.378485 6.849585 6.416985 19 C 7.582193 9.685276 6.471892 1.168557 8.357494 20 C 5.305438 7.568723 2.450704 5.386716 6.522733 21 C 6.550114 8.827421 3.736162 4.772531 7.738455 22 C 7.110661 9.377480 4.873149 3.433063 8.178119 23 C 6.601009 8.801087 5.079738 2.583237 7.524027 24 C 5.361027 7.532019 4.225095 3.575140 6.258897 25 C 4.598706 6.842307 2.840964 4.874916 5.680175 26 C 4.014800 4.253971 4.433799 11.340594 4.584417 27 C 4.393633 4.274019 5.260901 11.666670 4.671313 28 C 5.462709 4.813699 6.614629 12.999979 5.500627 29 C 6.134633 5.302175 7.250428 13.980794 6.180197 30 C 5.867462 5.275731 6.682489 13.720185 6.109783 31 C 4.870651 4.770373 5.330410 12.458187 5.359488 32 H 2.098740 2.147110 6.118888 8.884513 1.080514 33 H 3.241558 2.153324 5.977277 11.773411 3.142852 34 H 3.016501 4.735790 2.049683 8.218345 4.092589 35 H 5.107377 6.152621 3.299164 10.907720 6.150009 36 H 7.014364 9.090687 3.345780 7.675610 8.335979 37 H 7.262780 9.515682 4.089739 5.550440 8.502387 38 H 8.138060 10.400161 5.839014 3.355710 9.195845 39 H 5.238523 7.259692 4.858007 3.614152 5.943586 40 H 3.708400 5.900818 2.477875 5.714398 4.777562 41 H 4.201763 4.322930 5.046402 10.968983 4.468694 42 H 7.074617 6.009849 8.331342 15.002670 6.993974 43 H 6.650121 5.967867 7.417811 14.558473 6.880879 44 H 3.260075 3.972674 3.962303 10.589441 4.117536 45 H 2.518527 4.208338 2.577852 8.824523 3.756536 46 H 5.516862 6.761694 3.157362 9.978949 6.472528 47 H 6.579627 7.818247 3.625528 10.864965 7.635488 48 H 6.013210 6.794258 4.284627 11.572636 6.849032 11 12 13 14 15 11 C 0.000000 12 C 2.524146 0.000000 13 C 3.305010 1.552878 0.000000 14 C 4.763749 2.567506 1.566791 0.000000 15 C 5.793040 3.920726 2.544805 1.532370 0.000000 16 C 5.437002 2.985092 2.539736 1.506598 2.500445 17 C 7.324870 4.887626 4.874815 3.921890 4.653410 18 C 6.581955 4.318588 4.279404 3.683865 4.426346 19 C 9.778607 8.575180 8.810484 8.910479 9.465108 20 C 7.124519 5.164669 5.239559 4.933456 5.604538 21 C 8.414527 6.444496 6.592001 6.165493 6.797213 22 C 9.139993 7.409947 7.611318 7.354012 7.956713 23 C 8.744784 7.329853 7.531364 7.540423 8.125135 24 C 7.507815 6.233072 6.381343 6.574015 7.160963 25 C 6.611636 5.051117 5.127889 5.213023 5.849046 26 C 3.177426 2.487819 1.523695 2.548159 3.016713 27 C 3.520218 3.562742 2.542077 3.633332 3.667279 28 C 4.149391 4.679698 3.813646 4.792676 4.704130 29 C 4.475901 5.014149 4.351352 5.158891 5.191760 30 C 4.200088 4.315339 3.845668 4.465524 4.759397 31 C 3.555835 3.041301 2.555557 3.161915 3.713106 32 H 3.121398 4.446667 5.152899 6.568238 7.489521 33 H 1.083213 2.849773 3.474777 4.821346 5.792778 34 H 4.141581 2.581277 1.911011 2.539818 3.133212 35 H 4.942328 2.791388 2.167856 1.093567 2.148009 36 H 8.288580 5.869441 5.941266 4.959093 5.641751 37 H 8.989092 6.849980 6.990135 6.349772 6.968070 38 H 10.162755 8.402636 8.631582 8.296240 8.883139 39 H 7.414474 6.483541 6.626408 7.035610 7.585169 40 H 5.676479 4.257474 4.256350 4.567483 5.208252 41 H 3.810944 3.829195 2.740193 3.862928 3.771127 42 H 5.297487 6.056196 5.434832 6.213384 6.167741 43 H 4.870225 4.982922 4.690627 5.145278 5.496787 44 H 2.736457 1.093216 2.186009 2.876746 4.271980 45 H 3.318693 1.090886 2.199180 2.763527 4.197988 46 H 5.917663 4.199964 2.761909 2.163649 1.092679 47 H 6.776483 4.733911 3.504914 2.175926 1.092381 48 H 5.761698 4.242066 2.803938 2.178567 1.093247 16 17 18 19 20 16 C 0.000000 17 C 2.439395 0.000000 18 C 2.238160 1.374161 0.000000 19 C 7.731073 6.627301 5.696466 0.000000 20 C 3.592834 2.542868 1.463339 4.233239 0.000000 21 C 4.736018 3.028503 2.497996 3.719266 1.401975 22 C 5.983783 4.410103 3.767507 2.454451 2.422975 23 C 6.323758 5.225761 4.271262 1.425215 2.808046 24 C 5.522254 4.962966 3.761058 2.451041 2.427278 25 C 4.137917 3.783107 2.484913 3.716244 1.404403 26 C 3.881884 6.289273 5.778902 10.218510 6.750646 27 C 4.915447 7.308480 6.638253 10.585006 7.448299 28 C 6.171437 8.594765 7.990843 11.932015 8.831720 29 C 6.608435 9.028950 8.596360 12.888330 9.569245 30 C 5.887539 8.235862 7.961057 12.599223 9.046740 31 C 4.535552 6.871645 6.590334 11.325125 7.691848 32 H 6.717185 8.025521 6.917402 8.063331 6.802592 33 H 5.706966 7.732896 7.133185 10.737062 7.838015 34 H 2.562043 4.350594 3.314072 7.094551 3.869739 35 H 2.113906 4.274580 4.324894 9.740224 5.668549 36 H 3.499172 1.080408 2.213655 6.632417 2.949096 37 H 4.857325 2.722908 2.724018 4.586986 2.160999 38 H 6.880652 5.070514 4.642993 2.673511 3.406990 39 H 6.154353 5.904889 4.630733 2.672468 3.410350 40 H 3.742231 4.056586 2.686591 4.588947 2.152524 41 H 4.946448 7.230849 6.402884 9.917131 7.047824 42 H 7.675766 10.095579 9.678095 13.920655 10.648512 43 H 6.522284 8.776577 8.633712 13.430663 9.782890 44 H 3.435948 5.281694 4.966411 9.474467 5.943078 45 H 2.583366 4.051149 3.458626 7.704965 4.247896 46 H 2.790401 4.779259 4.294137 8.854526 5.261099 47 H 2.718003 4.449761 4.498664 9.721270 5.755111 48 H 3.454369 5.693100 5.474338 10.429091 6.638174 21 22 23 24 25 21 C 0.000000 22 C 1.383582 0.000000 23 C 2.415933 1.404194 0.000000 24 C 2.788182 2.423386 1.401886 0.000000 25 C 2.412738 2.784119 2.412818 1.384555 0.000000 26 C 8.109034 9.114916 8.977389 7.772878 6.570082 27 C 8.840679 9.734343 9.433636 8.143105 7.057890 28 C 10.222412 11.120258 10.802492 9.497294 8.435622 29 C 10.934296 11.917828 11.704655 10.441823 9.309731 30 C 10.362693 11.428551 11.350276 10.164649 8.954289 31 C 8.994187 10.077750 10.048646 8.903459 7.659734 32 H 7.940588 8.200976 7.393285 6.144788 5.801130 33 H 9.134934 9.955923 9.649206 8.429344 7.447374 34 H 5.269961 6.116664 5.867386 4.648239 3.466667 35 H 6.815627 8.063656 8.351066 7.447784 6.075783 36 H 2.918011 4.251228 5.301372 5.321744 4.324181 37 H 1.086371 2.134573 3.395468 3.874511 3.402368 38 H 2.146874 1.084943 2.156206 3.404731 3.869040 39 H 3.872793 3.406211 2.156122 1.084632 2.146978 40 H 3.394098 3.867637 3.394715 2.140456 1.083796 41 H 8.443331 9.236834 8.829661 7.505182 6.512243 42 H 12.015866 12.991506 12.755486 11.477691 10.366812 43 H 11.056562 12.165903 12.159131 11.015857 9.780860 44 H 7.145949 8.179909 8.209579 7.186686 5.985964 45 H 5.465876 6.436715 6.436111 5.437874 4.246833 46 H 6.482336 7.530041 7.572877 6.560801 5.330524 47 H 6.800731 8.024968 8.358269 7.537051 6.219210 48 H 7.862377 9.003624 9.110419 8.081350 6.790765 26 27 28 29 30 26 C 0.000000 27 C 1.396931 0.000000 28 C 2.410345 1.387580 0.000000 29 C 2.828770 2.432139 1.387144 0.000000 30 C 2.448366 2.791345 2.384403 1.390220 0.000000 31 C 1.397297 2.381809 2.722385 2.393193 1.385363 32 H 5.565966 5.522739 6.327200 7.094119 7.123934 33 H 2.942739 3.350954 3.701774 3.722364 3.341126 34 H 3.188021 3.619315 5.005930 5.880095 5.629164 35 H 2.743580 4.013201 4.972310 5.038360 4.101641 36 H 7.346950 8.385583 9.664723 10.067372 9.231046 37 H 8.497566 9.335260 10.699049 11.317584 10.648739 38 H 10.143232 10.793768 12.180213 12.956345 12.431303 39 H 7.912348 8.122673 9.429953 10.451054 10.296345 40 H 5.635974 6.041754 7.409664 8.321617 8.039190 41 H 2.148425 1.081914 2.149105 3.407079 3.873120 42 H 3.912389 3.406651 2.146778 1.083890 2.164488 43 H 3.414348 3.874801 3.382973 2.165526 1.084069 44 H 2.670799 3.914593 4.814180 4.837748 3.895581 45 H 3.452048 4.502926 5.699061 6.081812 5.352472 46 H 3.355629 3.686229 4.820159 5.567634 5.360209 47 H 4.019844 4.719080 5.672383 6.046455 5.524772 48 H 2.676587 3.157347 3.954297 4.344864 4.010438 31 32 33 34 35 31 C 0.000000 32 H 6.406880 0.000000 33 H 2.918209 4.157739 0.000000 34 H 4.421611 4.720467 4.720299 0.000000 35 H 2.834462 7.121331 4.799386 3.534408 0.000000 36 H 7.872457 8.880788 8.703851 5.393268 5.223388 37 H 9.269688 8.788214 9.626631 5.871735 6.876917 38 H 11.069889 9.193776 10.971294 7.178425 8.958402 39 H 9.105195 5.667441 8.394269 4.842766 7.951949 40 H 6.786839 4.961276 6.516591 2.514579 5.485680 41 H 3.370052 5.176254 3.925993 3.191360 4.490836 42 H 3.388233 7.863331 4.483928 6.934750 6.047156 43 H 2.135531 7.912395 3.900916 6.545027 4.583151 44 H 2.675861 5.153160 2.695477 3.595883 2.664427 45 H 4.035537 4.604157 3.801728 2.537612 3.073065 46 H 4.347143 7.198492 6.072895 2.701171 3.054825 47 H 4.520337 8.465798 6.749452 3.969646 2.515582 48 H 3.197788 7.730248 5.593782 3.771318 2.475124 36 37 38 39 40 36 H 0.000000 37 H 2.247028 0.000000 38 H 4.700369 2.460378 0.000000 39 H 6.343558 4.959114 4.299973 0.000000 40 H 4.803813 4.298404 4.952546 2.470208 0.000000 41 H 8.309266 9.026216 10.308220 7.401617 5.470812 42 H 11.128754 12.399814 14.033216 11.450591 9.366611 43 H 9.721536 11.271377 13.141336 11.192635 8.906706 44 H 6.202004 7.429882 9.125782 7.490119 5.267293 45 H 4.980662 5.858463 7.401957 5.802512 3.602432 46 H 5.776482 6.777524 8.483522 6.908277 4.656847 47 H 5.323629 6.816166 8.871145 8.074587 5.738017 48 H 6.678921 8.050316 9.947430 8.423614 6.062459 41 42 43 44 45 41 H 0.000000 42 H 4.290081 0.000000 43 H 4.956645 2.526394 0.000000 44 H 4.432943 5.828215 4.360762 0.000000 45 H 4.618556 7.132694 5.976528 1.774875 0.000000 46 H 3.471186 6.538181 6.214501 4.782682 4.408366 47 H 4.842712 6.975090 6.137797 4.987159 4.864818 48 H 3.451071 5.254837 4.746470 4.455397 4.754820 46 47 48 46 H 0.000000 47 H 1.775710 0.000000 48 H 1.769599 1.769715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2382647 0.0754602 0.0647326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6005289900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3135.5958406601 Hartrees. 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-54107.chk" B after Tr= -0.041769 -0.092202 0.132628 Rot= 0.999992 0.003923 -0.000559 0.000843 Ang= 0.46 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27204654 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001028594 -0.004450691 -0.000808900 2 9 -0.001232361 -0.000979491 -0.001395667 3 9 0.000017387 -0.000051256 -0.000011904 4 8 -0.001858277 -0.000244473 0.002064354 5 7 0.002159488 0.003397102 0.002071716 6 7 0.001301141 -0.001310892 -0.001233740 7 7 -0.000220070 -0.002187289 0.000311627 8 7 0.003218754 -0.001072337 -0.003203005 9 7 0.006508893 0.001029556 -0.002572417 10 6 -0.000783921 0.002083473 0.001516431 11 6 -0.000082676 -0.000821210 -0.001404301 12 6 -0.001298193 0.000071961 -0.001366086 13 6 -0.001547247 -0.000238965 -0.000636784 14 6 0.001173823 0.002028974 -0.000675120 15 6 0.000062541 -0.000478112 0.002339479 16 6 0.001855059 0.001680253 0.001390511 17 6 -0.000248191 0.003616571 0.000584190 18 6 0.000246118 0.000687157 -0.003805886 19 6 -0.011914810 -0.003471759 0.008750439 20 6 0.000758427 -0.000026975 -0.000732056 21 6 0.000920189 -0.000292946 0.000286231 22 6 0.000268391 -0.001331461 0.001652753 23 6 0.005531418 0.002403623 -0.005911245 24 6 -0.002525298 0.000147374 -0.000277202 25 6 -0.000843679 0.000985477 -0.000071818 26 6 -0.000625365 -0.000161997 -0.000416059 27 6 -0.002098182 -0.000234280 0.000573840 28 6 0.000434307 -0.000510147 0.000116348 29 6 0.000236706 0.000451193 -0.000102938 30 6 -0.000097546 -0.000253670 0.000414202 31 6 -0.000349674 -0.000953312 0.000177638 32 1 0.000459934 -0.000088546 0.000072411 33 1 0.000560479 0.001263679 0.000771033 34 1 0.001446888 -0.000478931 -0.000539891 35 1 -0.001313045 0.001491716 -0.000170848 36 1 -0.000603294 0.000801548 0.000059805 37 1 0.000200593 -0.000138469 0.000229593 38 1 0.000281337 -0.000067591 0.000162664 39 1 0.000158814 0.000013618 -0.000073574 40 1 -0.000045275 0.000190683 -0.000774225 41 1 0.000591935 -0.000226715 0.000488344 42 1 0.000085352 -0.000104843 0.000000769 43 1 -0.000068417 0.000051984 0.000013193 44 1 0.000206859 -0.001267474 0.001567824 45 1 0.000498343 -0.001309050 0.000092258 46 1 -0.000294043 -0.000067206 -0.000080931 47 1 -0.000198613 -0.000362093 -0.000000952 48 1 0.000093597 0.000786241 0.000557895 ------------------------------------------------------------------- Cartesian Forces: Max 0.011914810 RMS 0.001943531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015297541 RMS 0.001631777 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 ITU= 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.35485 0.00056 0.00277 0.00386 0.00711 Eigenvalues --- 0.01045 0.01155 0.01236 0.01382 0.01532 Eigenvalues --- 0.01724 0.01744 0.01757 0.01829 0.01889 Eigenvalues --- 0.02032 0.02053 0.02058 0.02129 0.02130 Eigenvalues --- 0.02170 0.02174 0.02178 0.02193 0.02201 Eigenvalues --- 0.02212 0.02220 0.02230 0.02240 0.02245 Eigenvalues --- 0.02255 0.02260 0.02307 0.02442 0.02484 Eigenvalues --- 0.02608 0.02994 0.04200 0.04740 0.04958 Eigenvalues --- 0.05301 0.05374 0.05555 0.05670 0.05680 Eigenvalues --- 0.06377 0.07611 0.07753 0.09090 0.10733 Eigenvalues --- 0.12754 0.15936 0.15976 0.15981 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16008 0.16050 0.16073 0.16600 Eigenvalues --- 0.18437 0.19660 0.20554 0.20785 0.22104 Eigenvalues --- 0.22418 0.22999 0.23019 0.23508 0.23580 Eigenvalues --- 0.23770 0.24011 0.24063 0.24698 0.24990 Eigenvalues --- 0.25000 0.25032 0.25119 0.25218 0.26215 Eigenvalues --- 0.27245 0.28544 0.29036 0.29926 0.30199 Eigenvalues --- 0.31779 0.32332 0.33624 0.34175 0.34449 Eigenvalues --- 0.34503 0.34567 0.34591 0.34815 0.35256 Eigenvalues --- 0.35392 0.35397 0.35486 0.35529 0.35573 Eigenvalues --- 0.35667 0.35756 0.35865 0.35964 0.37341 Eigenvalues --- 0.39014 0.41519 0.41717 0.42327 0.42967 Eigenvalues --- 0.43115 0.45131 0.45201 0.45725 0.46252 Eigenvalues --- 0.46524 0.46753 0.46914 0.47267 0.47666 Eigenvalues --- 0.48017 0.48284 0.49006 0.50600 0.52723 Eigenvalues --- 0.53066 0.54580 0.56565 0.57361 0.60821 Eigenvalues --- 0.62167 0.69726 1.22407 RFO step: Lambda=-3.54847110D-01 EMin=-3.54846959D-01 I= 1 Eig= -3.55D-01 Dot1= 1.31D-04 I= 1 Stepn= 5.69D-01 RXN= 5.69D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.31D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.69D-01 in eigenvector direction(s). Step.Grad= 5.20D-06. Quartic linear search produced a step of -0.96540. Maximum step size ( 0.228) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.26955206 RMS(Int)= 0.01472705 Iteration 2 RMS(Cart)= 0.04801142 RMS(Int)= 0.00097250 Iteration 3 RMS(Cart)= 0.00091295 RMS(Int)= 0.00092965 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00092965 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30482 -0.00013 -0.00350 0.02104 0.01760 3.32242 R2 3.24764 -0.00265 -0.00896 0.04448 0.03552 3.28316 R3 2.57334 -0.00021 -0.00141 0.02415 0.02274 2.59607 R4 2.53765 0.00004 -0.00002 -0.00016 -0.00018 2.53747 R5 2.65851 0.00027 -0.00228 -0.01352 -0.01580 2.64272 R6 1.83825 -0.00042 -0.00173 0.00251 0.00078 1.83902 R7 2.56557 0.00104 0.00256 -0.03790 -0.03538 2.53019 R8 2.55376 0.00035 0.00090 0.00634 0.00721 2.56097 R9 2.71905 0.00399 0.00763 -0.02618 -0.01855 2.70050 R10 2.50725 -0.00082 -0.00180 0.01783 0.01605 2.52330 R11 2.56993 -0.00101 -0.00235 0.00509 0.00279 2.57273 R12 2.49476 0.00004 -0.00041 -0.00128 -0.00168 2.49309 R13 2.46470 -0.00088 0.00169 -0.00879 -0.00709 2.45760 R14 2.60496 -0.00079 0.00020 -0.00635 -0.00619 2.59877 R15 2.20825 0.00140 0.00000 0.00011 0.00011 2.20836 R16 2.04187 0.00046 0.00106 -0.00452 -0.00346 2.03842 R17 2.04698 -0.00033 -0.00112 0.00794 0.00682 2.05379 R18 2.93451 0.00161 -0.00292 0.09380 0.09089 3.02540 R19 2.06588 -0.00136 -0.00014 -0.06626 -0.06640 1.99948 R20 2.06148 0.00043 0.00272 -0.01836 -0.01564 2.04584 R21 2.96081 -0.00439 -0.00832 0.00196 -0.00636 2.95444 R22 2.87937 -0.00116 -0.00615 0.09982 0.09367 2.97304 R23 2.89576 -0.00172 -0.00571 0.01361 0.00790 2.90366 R24 2.84706 -0.00527 -0.01069 0.02627 0.01558 2.86264 R25 2.06654 0.00196 0.00270 0.01638 0.01908 2.08562 R26 2.06486 -0.00020 -0.00067 0.00612 0.00545 2.07031 R27 2.06430 0.00036 0.00074 -0.00629 -0.00554 2.05876 R28 2.06594 -0.00027 -0.00004 -0.00397 -0.00401 2.06193 R29 2.59679 0.00117 0.00167 -0.00697 -0.00535 2.59144 R30 2.04168 0.00015 -0.00005 0.00565 0.00561 2.04728 R31 2.76531 0.00009 0.00093 0.00263 0.00356 2.76887 R32 2.69327 0.00089 -0.00006 0.00279 0.00273 2.69600 R33 2.64935 0.00143 0.00272 -0.03052 -0.02780 2.62155 R34 2.65394 -0.00147 -0.00340 0.02770 0.02430 2.67824 R35 2.61459 -0.00018 -0.00056 0.01253 0.01196 2.62655 R36 2.05294 -0.00012 -0.00041 0.00552 0.00511 2.05805 R37 2.65354 -0.00124 -0.00087 -0.00577 -0.00664 2.64690 R38 2.05025 0.00010 0.00012 -0.00101 -0.00088 2.04936 R39 2.64918 0.00115 0.00083 -0.00095 -0.00011 2.64907 R40 2.61643 0.00046 0.00076 0.00238 0.00315 2.61958 R41 2.04966 0.00017 0.00072 -0.00525 -0.00454 2.04512 R42 2.04808 0.00074 0.00123 -0.01087 -0.00964 2.03844 R43 2.63982 -0.00147 -0.00239 0.01735 0.01507 2.65489 R44 2.64051 -0.00007 -0.00210 0.04843 0.04650 2.68701 R45 2.62215 -0.00049 -0.00082 0.00767 0.00677 2.62891 R46 2.04452 0.00070 0.00139 -0.01838 -0.01699 2.02754 R47 2.62132 0.00004 0.00037 -0.01025 -0.01008 2.61124 R48 2.62714 0.00045 0.00110 -0.01919 -0.01819 2.60894 R49 2.04825 -0.00003 -0.00004 0.00187 0.00182 2.05008 R50 2.61796 -0.00004 -0.00005 0.00543 0.00547 2.62342 R51 2.04859 0.00008 0.00031 0.00103 0.00134 2.04993 A1 1.56060 -0.00180 -0.00235 -0.01101 -0.01334 1.54726 A2 1.83947 0.00284 0.01975 -0.08042 -0.06066 1.77881 A3 1.91481 -0.00051 -0.00075 -0.01676 -0.01751 1.89730 A4 2.10442 -0.00201 -0.01172 0.11061 0.09909 2.20351 A5 2.26056 0.00251 0.00982 -0.09120 -0.08117 2.17939 A6 1.77199 0.00059 0.00110 0.00189 0.00284 1.77483 A7 1.77522 0.00122 0.00354 -0.04434 -0.04081 1.73441 A8 1.97314 -0.00396 -0.01433 0.03340 0.01895 1.99209 A9 2.02727 -0.00054 -0.00155 0.01955 0.01799 2.04526 A10 2.11190 0.00034 0.00110 -0.00698 -0.00586 2.10605 A11 2.14370 0.00022 0.00071 -0.01262 -0.01188 2.13182 A12 1.93537 -0.00076 -0.00241 0.03984 0.03756 1.97293 A13 2.13114 0.00129 0.00922 -0.05527 -0.04579 2.08536 A14 2.21629 -0.00051 -0.00650 0.01440 0.00818 2.22447 A15 1.93132 0.00450 0.02062 -0.05974 -0.03847 1.89285 A16 1.89787 -0.00040 0.01287 -0.02986 -0.01606 1.88182 A17 1.86866 -0.00192 -0.01310 0.01265 -0.00020 1.86846 A18 1.92326 -0.00010 0.00482 0.04612 0.05078 1.97404 A19 1.94389 -0.00270 -0.02349 0.05676 0.03271 1.97660 A20 1.89731 0.00056 -0.00232 -0.02867 -0.03214 1.86517 A21 1.92400 -0.00202 -0.00329 -0.07852 -0.08282 1.84118 A22 1.92175 0.00167 0.00360 -0.02059 -0.01530 1.90645 A23 1.86098 -0.00068 -0.00010 0.06036 0.05879 1.91977 A24 1.93335 -0.00150 -0.01698 0.10137 0.08700 2.02036 A25 1.88359 0.00521 0.02169 0.07450 0.09948 1.98307 A26 1.93856 -0.00262 -0.00404 -0.13901 -0.14562 1.79294 A27 1.92668 0.00230 0.00775 -0.03692 -0.02913 1.89755 A28 1.94498 -0.00312 -0.00952 0.01487 0.00566 1.95064 A29 1.88187 0.00047 0.00276 -0.03204 -0.02916 1.85271 A30 1.93257 -0.00036 -0.01084 0.03687 0.02587 1.95844 A31 1.89571 -0.00055 0.00752 0.00938 0.01605 1.91176 A32 1.88005 0.00130 0.00292 0.00703 0.00950 1.88955 A33 1.91793 0.00048 0.00182 0.00103 0.00285 1.92078 A34 1.93521 0.00044 0.00232 -0.01003 -0.00771 1.92751 A35 1.93798 -0.00148 -0.00671 0.01975 0.01304 1.95102 A36 1.89740 -0.00029 -0.00084 0.00074 -0.00010 1.89730 A37 1.88674 0.00041 0.00216 -0.01149 -0.00936 1.87739 A38 1.88730 0.00046 0.00133 -0.00039 0.00096 1.88825 A39 1.97374 0.00380 0.01078 -0.01273 -0.00197 1.97177 A40 2.13746 -0.00114 -0.01261 0.09080 0.07815 2.21562 A41 2.17183 -0.00267 0.00179 -0.07824 -0.07645 2.09538 A42 1.93332 0.00061 0.00034 0.00941 0.00934 1.94266 A43 2.10734 -0.00101 -0.00357 0.02072 0.01687 2.12422 A44 2.24113 0.00047 0.00455 -0.02935 -0.02503 2.21610 A45 1.98206 0.00151 0.00737 -0.01837 -0.01109 1.97097 A46 2.07934 0.00108 0.00894 -0.02004 -0.01097 2.06837 A47 2.22161 -0.00260 -0.01614 0.03816 0.02216 2.24377 A48 2.11749 -0.00030 -0.00119 -0.02476 -0.02596 2.09154 A49 2.09607 0.00035 0.00274 0.01116 0.01390 2.10997 A50 2.06950 -0.00005 -0.00144 0.01364 0.01218 2.08167 A51 2.10971 0.00107 0.00317 -0.01499 -0.01183 2.09788 A52 2.09482 -0.00022 -0.00016 -0.01353 -0.01367 2.08115 A53 2.07865 -0.00085 -0.00303 0.02851 0.02549 2.10414 A54 2.09673 -0.00090 -0.00227 0.00952 0.00725 2.10398 A55 2.10078 0.00077 0.00182 -0.00311 -0.00126 2.09951 A56 2.08566 0.00013 0.00045 -0.00645 -0.00598 2.07968 A57 2.10019 -0.00376 -0.00237 0.00074 -0.00163 2.09856 A58 2.09818 0.00389 0.00311 -0.00754 -0.00442 2.09376 A59 2.08481 -0.00013 -0.00074 0.00680 0.00605 2.09086 A60 2.09393 0.00108 0.00244 -0.01145 -0.00901 2.08491 A61 2.08932 -0.00051 -0.00319 0.00855 0.00536 2.09468 A62 2.09993 -0.00057 0.00076 0.00291 0.00366 2.10359 A63 2.11166 -0.00107 -0.00115 -0.00356 -0.00463 2.10703 A64 2.08091 0.00028 -0.00223 -0.00279 -0.00494 2.07597 A65 2.09031 0.00079 0.00367 0.00607 0.00983 2.10014 A66 2.11091 -0.00381 -0.00821 0.04802 0.03905 2.14997 A67 2.12939 0.00338 0.00654 -0.00312 0.00266 2.13205 A68 2.04113 0.00047 0.00248 -0.04228 -0.03996 2.00117 A69 2.09279 0.00057 0.00106 0.00574 0.00687 2.09967 A70 2.08769 -0.00047 -0.00167 0.00640 0.00458 2.09227 A71 2.10268 -0.00011 0.00052 -0.01223 -0.01181 2.09087 A72 2.07179 0.00018 0.00121 -0.00716 -0.00586 2.06593 A73 2.07417 0.00026 0.00075 -0.01256 -0.01172 2.06245 A74 2.13722 -0.00044 -0.00196 0.01974 0.01757 2.15480 A75 2.06472 -0.00013 -0.00007 -0.00377 -0.00417 2.06056 A76 2.09676 -0.00007 -0.00038 0.00375 0.00339 2.10015 A77 2.12168 0.00020 0.00046 0.00015 0.00063 2.12230 A78 2.07931 0.00023 0.00144 -0.00524 -0.00379 2.07552 A79 2.12317 -0.00008 -0.00067 -0.00245 -0.00317 2.12001 A80 2.08070 -0.00015 -0.00078 0.00772 0.00688 2.08757 A81 2.08078 0.00135 0.00195 0.01388 0.01479 2.09557 A82 2.05115 -0.00064 0.00098 -0.03903 -0.03895 2.01220 A83 2.15115 -0.00070 -0.00291 0.02615 0.02275 2.17389 A84 2.96038 0.01530 0.17476 -0.06191 0.11285 3.07323 A85 3.14117 0.00019 0.00244 0.00051 0.00295 3.14412 D1 -0.04466 0.00205 0.04230 0.00098 0.04293 -0.00173 D2 3.07910 0.00153 0.04047 -0.01021 0.02940 3.10850 D3 0.05370 -0.00213 -0.04622 -0.00995 -0.05676 -0.00306 D4 -3.14002 -0.00083 0.01077 0.00372 0.01590 -3.12412 D5 1.12062 -0.00242 -0.02276 0.02984 0.00864 1.12926 D6 -1.01765 -0.00030 -0.00167 -0.03137 -0.03563 -1.05328 D7 -3.12236 0.00232 0.00123 0.11137 0.11362 -3.00874 D8 -0.00194 0.00069 0.01644 -0.00826 0.00801 0.00607 D9 3.05925 0.00078 -0.00947 0.01770 0.00829 3.06753 D10 -0.00684 -0.00021 -0.01128 0.01556 0.00447 -0.00237 D11 3.10730 0.00043 0.02490 -0.02196 0.00292 3.11022 D12 -3.05867 -0.00002 0.01950 -0.02609 -0.00654 -3.06521 D13 0.05547 0.00063 0.05567 -0.06360 -0.00809 0.04738 D14 -1.59781 0.00172 0.00169 -0.00782 -0.00611 -1.60391 D15 2.57067 -0.00071 -0.02651 -0.00831 -0.03475 2.53592 D16 0.52362 -0.00012 -0.02328 0.03415 0.01093 0.53455 D17 1.44561 0.00161 -0.03112 0.03073 -0.00047 1.44514 D18 -0.66910 -0.00083 -0.05932 0.03024 -0.02911 -0.69821 D19 -2.71615 -0.00024 -0.05609 0.07270 0.01657 -2.69958 D20 0.01031 -0.00099 -0.01727 -0.00127 -0.01876 -0.00846 D21 3.12590 0.00004 0.00013 -0.00366 -0.00373 3.12217 D22 -0.01428 0.00087 0.01095 0.01056 0.02127 0.00699 D23 -3.12936 -0.00018 -0.00679 0.01289 0.00589 -3.12346 D24 0.01200 -0.00035 0.00066 -0.01515 -0.01447 -0.00247 D25 -3.10048 -0.00107 -0.03759 0.02596 -0.01178 -3.11226 D26 0.02286 -0.00153 -0.02634 0.00979 -0.01671 0.00615 D27 -3.10048 -0.00102 -0.02429 0.01920 -0.00600 -3.10648 D28 0.01977 -0.00008 -0.01026 -0.01806 -0.02840 -0.00863 D29 -3.10304 0.00011 -0.03034 -0.00532 -0.03512 -3.13816 D30 0.85706 -0.00101 0.01825 0.05953 0.07702 0.93408 D31 2.98849 -0.00129 0.00936 0.04843 0.05535 3.04384 D32 -1.16905 -0.00207 0.00771 -0.01253 -0.00110 -1.17015 D33 2.95667 0.00133 0.05164 0.01368 0.06386 3.02053 D34 -1.19508 0.00106 0.04274 0.00258 0.04219 -1.15289 D35 0.93057 0.00027 0.04110 -0.05838 -0.01427 0.91630 D36 -1.21939 0.00019 0.03662 0.04611 0.08216 -1.13723 D37 0.91204 -0.00009 0.02773 0.03501 0.06049 0.97253 D38 3.03769 -0.00088 0.02608 -0.02595 0.00404 3.04172 D39 -0.99792 0.00024 -0.01098 -0.02798 -0.04052 -1.03844 D40 1.15719 -0.00077 -0.02605 0.00345 -0.02433 1.13286 D41 -3.06624 -0.00068 -0.02627 0.00080 -0.02747 -3.09371 D42 -3.13067 0.00267 0.00202 0.01710 0.01802 -3.11266 D43 -0.97556 0.00166 -0.01306 0.04852 0.03421 -0.94136 D44 1.08419 0.00174 -0.01327 0.04588 0.03107 1.11526 D45 1.05945 -0.00116 -0.01135 -0.05218 -0.06026 0.99919 D46 -3.06863 -0.00217 -0.02642 -0.02075 -0.04407 -3.11269 D47 -1.00887 -0.00209 -0.02664 -0.02340 -0.04721 -1.05608 D48 -0.00267 -0.00100 -0.04254 -0.08202 -0.12663 -0.12930 D49 -3.07877 -0.00188 -0.06026 -0.12950 -0.19299 3.01143 D50 2.06421 -0.00104 -0.03512 -0.10363 -0.13415 1.93007 D51 -1.01189 -0.00192 -0.05284 -0.15110 -0.20050 -1.21239 D52 -2.09655 -0.00112 -0.04455 -0.01550 -0.06084 -2.15739 D53 1.11053 -0.00200 -0.06227 -0.06298 -0.12720 0.98334 D54 1.01710 -0.00150 -0.00825 0.02700 0.01881 1.03591 D55 3.11516 -0.00127 -0.00662 0.02217 0.01560 3.13076 D56 -1.06944 -0.00139 -0.00786 0.02812 0.02030 -1.04914 D57 -1.14518 0.00112 0.00605 0.00814 0.01441 -1.13077 D58 0.95287 0.00134 0.00768 0.00331 0.01121 0.96408 D59 3.05146 0.00123 0.00644 0.00926 0.01591 3.06737 D60 3.07694 0.00008 0.00431 -0.02766 -0.02361 3.05334 D61 -1.10819 0.00031 0.00594 -0.03250 -0.02682 -1.13500 D62 0.99041 0.00019 0.00470 -0.02654 -0.02212 0.96829 D63 2.54742 0.00050 -0.11686 -0.02063 -0.13748 2.40994 D64 -0.61407 -0.00000 -0.11883 -0.03215 -0.15095 -0.76502 D65 -1.58401 0.00099 -0.12123 -0.03113 -0.15239 -1.73639 D66 1.53769 0.00049 -0.12319 -0.04266 -0.16586 1.37183 D67 0.48657 0.00091 -0.11657 0.00553 -0.11105 0.37552 D68 -2.67492 0.00040 -0.11853 -0.00599 -0.12452 -2.79943 D69 -0.05318 0.00162 0.04204 0.01800 0.06022 0.00704 D70 3.06779 0.00147 0.06404 0.00319 0.06729 3.13507 D71 -3.13760 0.00025 -0.02051 0.00096 -0.01882 3.12677 D72 -0.01663 0.00010 0.00149 -0.01385 -0.01175 -0.02839 D73 -3.06683 0.00071 -0.15043 -0.00103 -0.15161 3.06474 D74 0.09182 0.00067 -0.16652 -0.00374 -0.17028 -0.07846 D75 0.09641 0.00087 -0.17352 0.01445 -0.15904 -0.06264 D76 -3.02813 0.00083 -0.18961 0.01174 -0.17771 3.07735 D77 -3.12684 -0.00016 -0.01803 0.00065 -0.01726 3.13908 D78 0.01932 -0.00002 -0.03043 0.00228 -0.02794 -0.00862 D79 -0.00206 -0.00012 -0.00218 0.00330 0.00113 -0.00093 D80 -3.13908 0.00002 -0.01458 0.00493 -0.00955 3.13455 D81 3.12953 0.00003 0.01390 0.00289 0.01703 -3.13662 D82 0.01452 -0.00003 -0.01428 0.01484 0.00078 0.01530 D83 0.00454 -0.00001 -0.00176 0.00063 -0.00116 0.00338 D84 -3.11048 -0.00006 -0.02993 0.01258 -0.01741 -3.12789 D85 -0.00430 0.00018 0.00654 -0.00729 -0.00074 -0.00504 D86 -3.13952 0.00004 -0.00324 0.00029 -0.00299 3.14068 D87 3.13276 0.00004 0.01882 -0.00901 0.00998 -3.14044 D88 -0.00245 -0.00010 0.00904 -0.00143 0.00773 0.00527 D89 -3.13161 -0.00021 -0.00933 0.01054 0.00119 -3.13042 D90 0.00823 -0.00013 -0.00696 0.00735 0.00038 0.00861 D91 0.00366 -0.00007 0.00037 0.00304 0.00344 0.00709 D92 -3.13969 0.00001 0.00273 -0.00015 0.00263 -3.13706 D93 3.13407 0.00008 0.00544 -0.00656 -0.00114 3.13292 D94 -0.01261 0.00011 0.01031 -0.00468 0.00566 -0.00695 D95 -0.00577 0.00000 0.00307 -0.00339 -0.00034 -0.00611 D96 3.13074 0.00003 0.00794 -0.00150 0.00646 3.13720 D97 -0.00062 0.00006 0.00127 -0.00050 0.00079 0.00017 D98 3.11426 0.00011 0.02960 -0.01266 0.01704 3.13130 D99 -3.13709 0.00003 -0.00363 -0.00241 -0.00605 3.14004 D100 -0.02222 0.00008 0.02470 -0.01457 0.01020 -0.01202 D101 -3.08860 -0.00017 -0.00773 -0.00578 -0.01423 -3.10283 D102 0.04594 -0.00064 -0.01655 -0.01973 -0.03685 0.00909 D103 -0.00931 0.00078 0.00925 0.04060 0.04887 0.03956 D104 3.12523 0.00032 0.00043 0.02665 0.02626 -3.13170 D105 -0.03893 -0.00092 0.00550 -0.06006 -0.05652 -0.09545 D106 3.08671 0.00001 0.00706 0.01581 0.02162 3.10833 D107 -3.11751 -0.00161 -0.01127 -0.10890 -0.12032 3.04535 D108 0.00813 -0.00067 -0.00971 -0.03303 -0.04219 -0.03406 D109 -3.13943 -0.00031 -0.00252 -0.01255 -0.01525 3.12851 D110 0.00420 -0.00033 -0.00231 -0.01964 -0.02241 -0.01821 D111 0.00928 0.00016 0.00639 0.00144 0.00728 0.01656 D112 -3.13027 0.00014 0.00660 -0.00564 0.00012 -3.13015 D113 -3.13681 -0.00032 -0.00459 -0.01828 -0.02326 3.12311 D114 -0.00236 0.00010 0.00048 0.00319 0.00334 0.00098 D115 0.00273 -0.00030 -0.00480 -0.01118 -0.01611 -0.01337 D116 3.13719 0.00012 0.00027 0.01029 0.01050 -3.13550 D117 -0.00409 0.00042 0.00452 0.01938 0.02387 0.01977 D118 3.13533 0.00058 0.00507 0.03532 0.04008 -3.10778 D119 -3.13844 0.00001 -0.00063 -0.00243 -0.00311 -3.14155 D120 0.00098 0.00016 -0.00008 0.01352 0.01310 0.01408 D121 3.12448 0.00101 0.00436 0.07800 0.08114 -3.07757 D122 -0.00141 0.00007 0.00282 0.00289 0.00592 0.00451 D123 -0.01499 0.00085 0.00383 0.06246 0.06525 0.05025 D124 -3.14089 -0.00008 0.00229 -0.01265 -0.00997 3.13233 Item Value Threshold Converged? Maximum Force 0.015298 0.000002 NO RMS Force 0.001632 0.000001 NO Maximum Displacement 1.388970 0.000006 NO RMS Displacement 0.304072 0.000004 NO Predicted change in Energy=-5.737884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.134213 7.867754 6.630614 2 9 0 -2.206403 10.577215 2.848442 3 9 0 2.196169 9.549251 -0.130532 4 8 0 1.090845 8.445680 4.621191 5 7 0 1.366357 11.083062 5.203613 6 7 0 2.441446 10.781486 5.942489 7 7 0 3.007333 12.301098 4.309074 8 7 0 -0.609827 7.438455 6.528293 9 7 0 3.689683 4.378822 12.038876 10 6 0 3.382860 11.536703 5.371227 11 6 0 1.729945 11.976321 4.251524 12 6 0 0.070125 10.492270 5.317232 13 6 0 -0.010441 9.249770 4.310843 14 6 0 -1.314529 8.391449 4.394115 15 6 0 -1.203662 7.227907 3.396689 16 6 0 -1.582114 7.911905 5.805918 17 6 0 -2.338259 7.160760 8.003597 18 6 0 -0.996252 6.998757 7.772696 19 6 0 2.945338 4.838134 11.263864 20 6 0 0.024931 6.450028 8.668776 21 6 0 -0.316836 6.083424 9.962335 22 6 0 0.645156 5.559333 10.817761 23 6 0 1.966312 5.389382 10.384665 24 6 0 2.325255 5.760023 9.081244 25 6 0 1.363212 6.284989 8.232427 26 6 0 0.035998 9.663388 2.793634 27 6 0 1.128358 9.387248 1.954432 28 6 0 1.125437 9.821302 0.632722 29 6 0 0.075355 10.513588 0.060476 30 6 0 -1.033714 10.772642 0.840792 31 6 0 -1.037205 10.351127 2.163504 32 1 0 4.392098 11.539435 5.752001 33 1 0 0.992338 12.320375 3.531287 34 1 0 0.882431 8.160725 5.528066 35 1 0 -2.140761 9.058295 4.092907 36 1 0 -2.883949 6.882366 8.897141 37 1 0 -1.343880 6.216622 10.299266 38 1 0 0.379844 5.273037 11.829556 39 1 0 3.345933 5.634050 8.744244 40 1 0 1.625981 6.583675 7.229768 41 1 0 1.980668 8.862982 2.341580 42 1 0 0.124588 10.823272 -0.978072 43 1 0 -1.901739 11.284384 0.439054 44 1 0 -0.646839 11.242120 5.109353 45 1 0 -0.060939 10.211288 6.354496 46 1 0 -0.330830 6.610320 3.635458 47 1 0 -2.095587 6.603785 3.439556 48 1 0 -1.085376 7.583006 2.371767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.744136 0.000000 3 F 8.772315 5.414207 0.000000 4 O 4.714117 4.307891 5.001848 0.000000 5 N 5.712238 4.308981 5.611975 2.714942 0.000000 6 N 6.328611 5.587248 6.201624 3.004320 1.338919 7 N 7.922290 5.682275 5.285901 4.316781 2.230833 8 N 2.562673 5.093345 7.527883 2.746603 4.352384 9 N 9.380166 12.555794 13.306330 8.849596 9.852183 10 C 7.584160 6.206844 5.968882 3.920499 2.073685 11 C 6.797090 4.406923 5.030949 3.607012 1.355205 12 C 4.345209 3.359273 5.923468 2.390580 1.429042 13 C 4.129075 2.953468 4.968363 1.398467 2.460400 14 C 2.930432 2.821722 5.842768 2.416678 3.884227 15 C 3.820302 3.538916 5.421142 2.871783 4.973147 16 C 1.758148 4.029922 7.224802 2.972071 4.371784 17 C 1.737374 6.185885 9.614051 4.985022 6.078531 18 C 2.574954 6.206295 8.897055 4.047412 5.372491 19 C 8.222320 11.414762 12.352657 7.783228 8.844148 20 C 4.017990 7.475882 9.578480 4.636998 5.939006 21 C 4.714002 8.623925 10.963262 6.007465 7.104573 22 C 6.094640 9.839743 11.755433 6.850337 7.908879 23 C 6.800778 10.055834 11.310469 6.582175 7.721479 24 C 6.344598 9.087853 9.961513 5.350570 6.655093 25 C 5.029690 7.755813 9.016004 4.217084 5.674085 26 C 5.291215 2.422074 3.637323 2.436284 3.097309 27 C 6.507308 3.651836 2.348093 2.828350 3.672820 28 C 7.611549 4.072097 1.342772 4.219172 4.747960 29 C 7.776148 3.603224 2.337581 5.109558 5.333183 30 C 6.809736 2.333249 3.587799 4.921373 4.989078 31 C 5.524460 1.373783 4.044789 3.768230 3.943995 32 H 8.420128 7.273014 6.586891 4.663510 3.108716 33 H 6.816164 3.706322 4.747343 4.026271 2.113648 34 H 4.175509 4.749810 5.972742 0.973169 2.979851 35 H 2.973936 1.964718 6.073503 3.331315 4.199193 36 H 2.484103 7.120233 10.696670 6.043731 7.025175 37 H 4.403469 8.676030 11.507348 6.567886 7.549391 38 H 6.790446 10.746319 12.830774 7.907700 8.867510 39 H 7.172807 9.488086 9.767927 5.476335 6.793123 40 H 4.966618 7.059146 7.955738 3.249324 4.941376 41 H 6.748948 4.552699 2.574635 2.482449 3.673877 42 H 8.789025 4.487346 2.575442 6.159410 6.310523 43 H 7.178284 2.529439 4.486420 5.874016 5.781176 44 H 4.459553 2.825960 6.197168 3.328353 2.021668 45 H 3.874714 4.126661 6.898436 2.729162 2.030196 46 H 4.290811 4.457961 5.404232 2.522176 5.034379 47 H 3.585975 4.018686 6.311931 3.865512 5.929660 48 H 4.734617 3.232523 4.571232 3.246545 5.126474 6 7 8 9 10 6 N 0.000000 7 N 2.301629 0.000000 8 N 4.563912 6.453997 0.000000 9 N 8.928502 11.089541 7.629789 0.000000 10 C 1.335272 1.361430 5.837464 9.787080 0.000000 11 C 2.189344 1.319284 5.590210 11.054656 2.044291 12 C 2.469363 3.593805 3.354816 9.780386 3.473898 13 C 3.319664 4.291569 2.925271 9.855940 4.227170 14 C 4.713500 5.828472 2.441212 9.979263 5.736971 15 C 5.691734 6.655989 3.194356 10.331966 6.595507 16 C 4.943904 6.524461 1.300508 8.895184 6.162717 17 C 6.340615 8.285404 2.289347 7.769089 7.668732 18 C 5.429223 7.492676 1.375208 6.857284 6.748083 19 C 7.993396 10.201411 6.467341 1.168615 8.932268 20 C 5.659833 7.882687 2.441634 5.392391 6.929919 21 C 6.770456 9.037086 3.703323 4.823887 8.031455 22 C 7.366533 9.664071 4.848259 3.486241 8.537487 23 C 7.002390 9.261120 5.070187 2.593772 8.057960 24 C 5.922869 8.125547 4.236674 3.537933 6.946423 25 C 5.159932 7.368135 2.850867 4.851288 6.312364 26 C 4.117233 4.252400 4.394894 11.258355 4.621123 27 C 4.424104 4.191111 5.266810 11.547326 4.623572 28 C 5.554048 4.817311 6.591423 12.895592 5.521955 29 C 6.345725 5.462808 7.194343 13.934877 6.339592 30 C 6.172853 5.540326 6.606371 13.732753 6.372970 31 C 5.154313 4.976359 5.264760 12.471363 5.588564 32 H 2.101385 2.140034 6.514593 9.554714 1.078683 33 H 3.206554 2.159983 5.948288 11.946674 3.116748 34 H 3.077444 4.810805 1.936224 8.035801 4.204042 35 H 5.233255 6.088133 3.301325 10.910086 6.187648 36 H 7.231385 9.226061 3.330511 7.703952 8.565501 37 H 7.358545 9.583126 4.031371 5.633871 8.656263 38 H 8.321705 10.623323 5.811358 3.434891 9.484810 39 H 5.929926 8.014669 4.879996 3.542367 6.798523 40 H 4.465836 6.567155 2.494304 5.678712 5.574341 41 H 4.106035 4.092154 5.125281 10.819704 4.277113 42 H 7.298200 6.200653 8.266913 14.955995 7.172093 43 H 7.028794 6.333225 7.317037 14.611867 7.233047 44 H 3.231688 3.887783 4.059881 10.673734 4.048930 45 H 2.599385 4.238555 2.831976 8.966437 3.818807 46 H 5.514211 6.631896 3.021943 9.579225 6.408871 47 H 6.656014 7.697742 3.527669 10.600383 7.620919 48 H 5.951370 6.539405 4.186138 11.248155 6.677845 11 12 13 14 15 11 C 0.000000 12 C 2.468430 0.000000 13 C 3.235204 1.600973 0.000000 14 C 4.705366 2.680086 1.563425 0.000000 15 C 5.646613 3.995883 2.519402 1.536548 0.000000 16 C 5.468579 3.102739 2.548586 1.514844 2.532877 17 C 7.336073 4.910787 4.839332 3.948541 4.745042 18 C 6.678844 4.401261 4.245387 3.668201 4.386908 19 C 10.079872 8.694742 8.748924 8.829834 9.209650 20 C 7.277301 5.251153 5.179903 4.882212 5.468953 21 C 8.457477 6.415968 6.485290 6.109619 6.723393 22 C 9.244997 7.410826 7.509269 7.288653 7.827808 23 C 9.003280 7.437329 7.463341 7.460765 7.890546 24 C 7.894489 6.453492 6.355356 6.491657 6.849971 25 C 6.955095 5.279361 5.104476 5.132262 5.555385 26 C 3.216296 2.656455 1.573263 2.450161 2.798571 27 C 3.513095 3.694503 2.620770 3.593239 3.490154 28 C 4.255028 4.848557 3.891714 4.705952 4.448585 29 C 4.737314 5.256801 4.435111 5.021521 4.854060 30 C 4.551895 4.619045 3.925235 4.286612 4.373401 31 C 3.828604 3.345460 2.622650 2.982092 3.361987 32 H 3.086966 4.468224 5.167383 6.657272 7.446429 33 H 1.086821 2.716992 3.322934 4.637087 5.547411 34 H 4.111766 2.477982 1.861417 2.483085 3.124852 35 H 4.849990 2.905731 2.149982 1.103662 2.170990 36 H 8.295671 5.879941 5.907265 5.001765 5.761748 37 H 8.899310 6.715746 6.843922 6.292976 6.977674 38 H 10.207025 8.351448 8.514563 8.239004 8.800129 39 H 7.938536 6.788050 6.632777 6.945990 7.199690 40 H 6.161281 4.621211 4.278559 4.467166 4.807745 41 H 3.661097 3.893489 2.827033 3.910699 3.731847 42 H 5.590650 6.304234 5.519670 6.070025 5.816307 43 H 5.310634 5.320931 4.765229 4.935220 5.068523 44 H 2.631355 1.058078 2.238767 3.013918 4.399680 45 H 3.277972 1.082610 2.259111 2.954047 4.353734 46 H 5.781029 4.249548 2.743263 2.171553 1.095563 47 H 6.645159 4.830765 3.479686 2.171860 1.089447 48 H 5.546236 4.298227 2.773735 2.189973 1.091125 16 17 18 19 20 16 C 0.000000 17 C 2.442492 0.000000 18 C 2.246172 1.371328 0.000000 19 C 7.728846 6.628750 5.691457 0.000000 20 C 3.593833 2.555830 1.465223 4.226282 0.000000 21 C 4.713817 3.013877 2.468595 3.726460 1.387263 22 C 5.967738 4.402823 3.746809 2.451525 2.407519 23 C 6.318178 5.228441 4.264886 1.426660 2.799679 24 C 5.534067 4.987158 3.778779 2.449124 2.436745 25 C 4.148463 3.810541 2.507566 3.712967 1.417262 26 C 3.841853 6.248516 5.740806 10.173108 6.696499 27 C 4.935306 7.318953 6.638603 10.519571 7.411291 28 C 6.143174 8.567699 7.965397 11.881295 8.783778 29 C 6.521201 8.953220 8.542875 12.882682 9.519343 30 C 5.756477 8.127318 7.892712 12.636916 9.004613 31 C 4.417455 6.780698 6.534761 11.360911 7.659326 32 H 6.989499 8.339076 7.330436 8.796658 7.313124 33 H 5.588950 7.597109 7.089687 10.935762 7.860703 34 H 2.492608 4.183423 3.149283 6.942231 3.677751 35 H 2.135581 4.351223 4.369490 9.751963 5.694898 36 H 3.508615 1.083375 2.200300 6.615198 2.949686 37 H 4.808422 2.674001 2.667609 4.607392 2.141639 38 H 6.862734 5.058611 4.618427 2.662876 3.391431 39 H 6.173170 5.932068 4.654127 2.672535 3.420610 40 H 3.752788 4.080078 2.709828 4.589286 2.156842 41 H 5.059605 7.321825 6.467953 9.835504 7.048452 42 H 7.577031 10.007496 9.615567 13.915585 10.592302 43 H 6.346574 8.626536 8.542178 13.499067 9.737113 44 H 3.528495 5.281577 5.022113 9.580856 6.007073 45 H 2.811063 4.148667 3.634069 7.874667 4.417051 46 H 2.823248 4.838738 4.208373 8.489199 5.048421 47 H 2.752181 4.604300 4.487832 9.473555 5.644908 48 H 3.485444 5.784939 5.433169 10.141518 6.493747 21 22 23 24 25 21 C 0.000000 22 C 1.389911 0.000000 23 C 2.423390 1.400681 0.000000 24 C 2.803847 2.424561 1.401827 0.000000 25 C 2.419870 2.779591 2.407897 1.386221 0.000000 26 C 8.020655 9.033324 8.922835 7.746677 6.538773 27 C 8.782389 9.666696 9.367707 8.085838 7.006597 28 C 10.153499 11.051246 10.744737 9.450453 8.385557 29 C 10.854813 11.857001 11.679986 10.441872 9.290878 30 C 10.281304 11.381436 11.360684 10.213426 8.973324 31 C 8.919304 10.034330 10.061189 8.957651 7.689429 32 H 8.346798 8.686951 8.072742 6.982643 6.552547 33 H 9.053832 9.946101 9.795717 8.695799 7.659253 34 H 5.041444 5.899526 5.695761 4.524399 3.326125 35 H 6.828378 8.076368 8.361530 7.463740 6.091361 36 H 2.891888 4.230104 5.288361 5.331918 4.340170 37 H 1.089074 2.158038 3.413061 3.892892 3.406588 38 H 2.151420 1.084476 2.148983 3.402205 3.863987 39 H 3.886073 3.405767 2.157359 1.082230 2.148688 40 H 3.389943 3.858106 3.390507 2.143677 1.078697 41 H 8.430918 9.194745 8.761126 7.427663 6.459829 42 H 11.931199 12.927556 12.729135 11.474723 10.342316 43 H 10.966074 12.123548 12.191310 11.093849 9.817867 44 H 7.090309 8.157772 8.301327 7.393420 6.194115 45 H 5.488283 6.485367 6.603240 5.739585 4.579373 46 H 6.348794 7.324110 7.233211 6.118364 4.909964 47 H 6.780957 7.939802 8.136850 7.216954 5.919167 48 H 7.775354 8.855778 8.850499 7.744209 6.482883 26 27 28 29 30 26 C 0.000000 27 C 1.404907 0.000000 28 C 2.425151 1.391160 0.000000 29 C 2.862611 2.442238 1.381810 0.000000 30 C 2.487633 2.798939 2.368602 1.380592 0.000000 31 C 1.421905 2.379588 2.702042 2.384724 1.388255 32 H 5.589910 5.450270 6.311107 7.216654 7.358490 33 H 2.918613 3.332898 3.829460 4.018939 3.706632 34 H 3.232888 3.786251 5.175032 6.006819 5.697741 35 H 2.606247 3.920258 4.819036 4.825924 3.839373 36 H 7.315255 8.400848 9.644331 10.001494 9.135774 37 H 8.373695 9.262888 10.608172 11.194238 10.503154 38 H 10.051930 10.724043 12.108332 12.886712 12.369185 39 H 7.912079 8.068809 9.394704 10.484007 10.394757 40 H 5.629561 5.994733 7.365716 8.321502 8.089526 41 H 2.150987 1.072926 2.137753 3.399728 3.871132 42 H 3.947017 3.416035 2.144831 1.084855 2.156964 43 H 3.453476 3.882909 3.367776 2.155538 1.084777 44 H 2.884651 4.067604 5.019951 5.152036 4.311692 45 H 3.604070 4.631849 5.856472 6.302749 5.626929 46 H 3.188174 3.558990 4.631148 5.308576 5.062521 47 H 3.784447 4.510774 5.348432 5.605152 5.025984 48 H 2.400716 2.886187 3.594709 3.908666 3.538407 31 32 33 34 35 31 C 0.000000 32 H 6.615642 0.000000 33 H 3.141308 4.135191 0.000000 34 H 4.450072 4.876842 4.615398 0.000000 35 H 2.571351 7.182402 4.557729 3.464824 0.000000 36 H 7.796450 9.193533 8.566792 5.212531 5.326130 37 H 9.131200 9.050492 9.408467 5.612517 6.872338 38 H 11.010340 9.607425 10.904192 6.949829 8.974262 39 H 9.207000 6.702354 8.798936 4.774592 7.966442 40 H 6.852247 5.864705 6.854925 2.436338 5.491083 41 H 3.369547 4.960784 3.787582 3.442816 4.482351 42 H 3.382629 8.001150 4.829971 7.070595 5.827673 43 H 2.142922 8.240439 4.360144 6.588390 4.285235 44 H 3.102302 5.088446 2.517901 3.465399 2.834441 45 H 4.305469 4.685777 3.678063 2.403693 3.281743 46 H 4.081575 7.147165 5.862282 2.730883 3.078586 47 H 4.097689 8.473376 6.497930 3.956580 2.540380 48 H 2.776362 7.555265 5.301325 3.764074 2.500527 36 37 38 39 40 36 H 0.000000 37 H 2.186546 0.000000 38 H 4.673472 2.490655 0.000000 39 H 6.355557 4.975121 4.295017 0.000000 40 H 4.817553 4.286796 4.942538 2.480657 0.000000 41 H 8.400162 9.021120 10.269958 7.299593 5.405130 42 H 11.049971 12.270125 13.960860 11.481660 9.359327 43 H 9.585495 11.100324 13.079964 11.333160 8.980827 44 H 6.193501 7.257872 9.046832 7.784929 5.600267 45 H 5.051351 5.758863 7.386264 6.186176 4.095287 46 H 5.854719 6.751860 8.332864 6.369567 4.092540 47 H 5.521264 6.911627 8.848206 7.660956 5.311890 48 H 6.804871 8.048545 9.845436 8.002712 5.652459 41 42 43 44 45 41 H 0.000000 42 H 4.278768 0.000000 43 H 4.955388 2.515327 0.000000 44 H 4.497184 6.150387 4.836139 0.000000 45 H 4.699955 7.360400 6.287490 1.719383 0.000000 46 H 3.477301 6.264266 5.876361 4.870913 4.520284 47 H 4.788045 6.499898 5.563146 5.138214 5.064656 48 H 3.322630 4.815055 4.254647 4.590839 4.880519 46 47 48 46 H 0.000000 47 H 1.775609 0.000000 48 H 1.764192 1.766232 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2281816 0.0745741 0.0647048 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.6153657486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3119.6107303666 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.217470 -0.024446 0.021415 Rot= 0.999988 0.000551 -0.001998 0.004387 Ang= 0.56 deg. B after Tr= -0.150053 0.069310 -0.113992 Rot= 0.999989 -0.003460 -0.001161 0.002935 Ang= -0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.24896524 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007810158 -0.003517355 0.004444152 2 9 0.009720848 0.006672536 -0.001868213 3 9 0.001561701 -0.000942260 0.000268525 4 8 0.003551873 0.003333854 -0.009539751 5 7 0.006108422 0.023322402 -0.019229388 6 7 0.013643817 -0.002142251 0.007772320 7 7 -0.009188410 -0.009790895 0.010016173 8 7 0.006865790 -0.002443514 0.002206675 9 7 0.001867731 0.000187381 -0.001909683 10 6 0.003660077 -0.004613606 0.006664991 11 6 -0.013399233 0.004234619 -0.013014141 12 6 0.008503645 -0.027629647 -0.015650395 13 6 -0.007534664 0.003588344 -0.010560970 14 6 -0.015344603 0.010330932 0.008237015 15 6 -0.001308292 -0.004367289 0.007892390 16 6 0.007210969 -0.001585554 -0.007224029 17 6 -0.005363819 0.000011155 -0.000708946 18 6 0.002733159 0.005376022 -0.007901493 19 6 -0.004750629 -0.000119999 0.004460060 20 6 0.005177395 0.001844405 -0.010922918 21 6 0.003972558 -0.004600595 0.010774227 22 6 -0.005478934 -0.000066784 0.002055445 23 6 0.003955238 -0.000597334 -0.001175840 24 6 -0.006852344 0.002429279 -0.002876782 25 6 -0.008955887 0.000977627 0.006600325 26 6 -0.001331395 0.017519306 0.003505847 27 6 -0.009659772 0.007733497 0.007140402 28 6 0.005244743 -0.004269892 0.001491767 29 6 0.002687580 0.000483609 -0.005638229 30 6 -0.002272368 -0.001642840 0.007563347 31 6 -0.001037664 -0.005574117 0.010876042 32 1 0.001573298 -0.001038235 0.001395217 33 1 0.003366259 0.002330333 0.000124899 34 1 0.006032006 -0.007140905 0.000201086 35 1 0.003539268 -0.009864754 0.004305904 36 1 -0.002333229 0.001808108 -0.002887225 37 1 0.003073610 -0.001301564 0.002103027 38 1 -0.000054439 -0.000150561 0.000590989 39 1 0.001617819 -0.000117965 -0.000420950 40 1 0.001001542 0.000204574 -0.003950142 41 1 0.006715240 -0.003952333 0.004031581 42 1 0.000883716 -0.000377036 0.000774852 43 1 -0.000094754 -0.000458393 0.001848623 44 1 -0.019635702 0.016664374 -0.008332055 45 1 -0.001941181 -0.010141590 0.004539332 46 1 -0.001897368 0.001099750 0.000478500 47 1 -0.001738078 -0.002064638 0.000170492 48 1 -0.001905699 0.000359798 0.001276945 ------------------------------------------------------------------- Cartesian Forces: Max 0.027629647 RMS 0.006971158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034392888 RMS 0.006869146 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.28754601 RMS(Int)= 0.01457478 Iteration 2 RMS(Cart)= 0.03747914 RMS(Int)= 0.00028377 Iteration 3 RMS(Cart)= 0.00066244 RMS(Int)= 0.00000014 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 14 13 12 ITU= 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96540. Iteration 1 RMS(Cart)= 0.20021189 RMS(Int)= 0.01197296 Iteration 2 RMS(Cart)= 0.03843291 RMS(Int)= 0.00053863 Iteration 3 RMS(Cart)= 0.00090234 RMS(Int)= 0.00035001 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00035001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30482 -0.00013 -0.00350 0.00000 0.01398 3.31880 R2 3.24764 -0.00265 -0.00896 0.00000 0.02664 3.27428 R3 2.57334 -0.00021 -0.00141 0.00000 0.02132 2.59466 R4 2.53765 0.00004 -0.00002 0.00000 -0.00020 2.53745 R5 2.65851 0.00027 -0.00228 0.00000 -0.01807 2.64044 R6 1.83825 -0.00042 -0.00173 0.00000 -0.00096 1.83729 R7 2.56557 0.00104 0.00256 0.00000 -0.03283 2.53275 R8 2.55376 0.00035 0.00090 0.00000 0.00809 2.56185 R9 2.71905 0.00399 0.00763 0.00000 -0.01093 2.70812 R10 2.50725 -0.00082 -0.00180 0.00000 0.01425 2.52150 R11 2.56993 -0.00101 -0.00235 0.00000 0.00047 2.57040 R12 2.49476 0.00004 -0.00041 0.00000 -0.00210 2.49267 R13 2.46470 -0.00088 0.00169 0.00000 -0.00552 2.45918 R14 2.60496 -0.00079 0.00020 0.00000 -0.00596 2.59900 R15 2.20825 0.00140 0.00000 0.00000 0.00011 2.20837 R16 2.04187 0.00046 0.00106 0.00000 -0.00240 2.03948 R17 2.04698 -0.00033 -0.00112 0.00000 0.00570 2.05267 R18 2.93451 0.00161 -0.00292 0.00000 0.08797 3.02248 R19 2.06588 -0.00136 -0.00014 0.00000 -0.06655 1.99933 R20 2.06148 0.00043 0.00272 0.00000 -0.01292 2.04856 R21 2.96081 -0.00439 -0.00832 0.00000 -0.01468 2.94612 R22 2.87937 -0.00116 -0.00615 0.00000 0.08752 2.96689 R23 2.89576 -0.00172 -0.00571 0.00000 0.00218 2.89794 R24 2.84706 -0.00527 -0.01069 0.00000 0.00489 2.85195 R25 2.06654 0.00196 0.00270 0.00000 0.02178 2.08832 R26 2.06486 -0.00020 -0.00067 0.00000 0.00478 2.06965 R27 2.06430 0.00036 0.00074 0.00000 -0.00480 2.05950 R28 2.06594 -0.00027 -0.00004 0.00000 -0.00405 2.06189 R29 2.59679 0.00117 0.00167 0.00000 -0.00355 2.59324 R30 2.04168 0.00015 -0.00005 0.00000 0.00556 2.04723 R31 2.76531 0.00009 0.00093 0.00000 0.00449 2.76980 R32 2.69327 0.00089 -0.00006 0.00000 0.00267 2.69593 R33 2.64935 0.00143 0.00272 0.00000 -0.02507 2.62428 R34 2.65394 -0.00147 -0.00340 0.00000 0.02092 2.67486 R35 2.61459 -0.00018 -0.00056 0.00000 0.01139 2.62598 R36 2.05294 -0.00012 -0.00041 0.00000 0.00470 2.05764 R37 2.65354 -0.00124 -0.00087 0.00000 -0.00753 2.64601 R38 2.05025 0.00010 0.00012 0.00000 -0.00076 2.04949 R39 2.64918 0.00115 0.00083 0.00000 0.00071 2.64989 R40 2.61643 0.00046 0.00076 0.00000 0.00392 2.62035 R41 2.04966 0.00017 0.00072 0.00000 -0.00382 2.04583 R42 2.04808 0.00074 0.00123 0.00000 -0.00840 2.03967 R43 2.63982 -0.00147 -0.00239 0.00000 0.01269 2.65251 R44 2.64051 -0.00007 -0.00210 0.00000 0.04442 2.68493 R45 2.62215 -0.00049 -0.00082 0.00000 0.00595 2.62809 R46 2.04452 0.00070 0.00139 0.00000 -0.01559 2.02893 R47 2.62132 0.00004 0.00037 0.00000 -0.00973 2.61160 R48 2.62714 0.00045 0.00110 0.00000 -0.01711 2.61003 R49 2.04825 -0.00003 -0.00004 0.00000 0.00178 2.05004 R50 2.61796 -0.00004 -0.00005 0.00000 0.00542 2.62338 R51 2.04859 0.00008 0.00031 0.00000 0.00164 2.05024 A1 1.56060 -0.00180 -0.00235 0.00000 -0.01620 1.54440 A2 1.83947 0.00284 0.01975 0.00000 -0.04091 1.79856 A3 1.91481 -0.00051 -0.00075 0.00000 -0.01826 1.89656 A4 2.10442 -0.00201 -0.01172 0.00000 0.08722 2.19163 A5 2.26056 0.00251 0.00982 0.00000 -0.07109 2.18946 A6 1.77199 0.00059 0.00110 0.00000 0.00389 1.77589 A7 1.77522 0.00122 0.00354 0.00000 -0.03733 1.73789 A8 1.97314 -0.00396 -0.01433 0.00000 0.00402 1.97716 A9 2.02727 -0.00054 -0.00155 0.00000 0.01633 2.04360 A10 2.11190 0.00034 0.00110 0.00000 -0.00482 2.10709 A11 2.14370 0.00022 0.00071 0.00000 -0.01123 2.13247 A12 1.93537 -0.00076 -0.00241 0.00000 0.03511 1.97048 A13 2.13114 0.00129 0.00922 0.00000 -0.03650 2.09465 A14 2.21629 -0.00051 -0.00650 0.00000 0.00174 2.21803 A15 1.93132 0.00450 0.02062 0.00000 -0.01815 1.91317 A16 1.89787 -0.00040 0.01287 0.00000 -0.00357 1.89430 A17 1.86866 -0.00192 -0.01310 0.00000 -0.01391 1.85475 A18 1.92326 -0.00010 0.00482 0.00000 0.05642 1.97968 A19 1.94389 -0.00270 -0.02349 0.00000 0.00933 1.95322 A20 1.89731 0.00056 -0.00232 0.00000 -0.03385 1.86346 A21 1.92400 -0.00202 -0.00329 0.00000 -0.08677 1.83724 A22 1.92175 0.00167 0.00360 0.00000 -0.01192 1.90982 A23 1.86098 -0.00068 -0.00010 0.00000 0.05889 1.91987 A24 1.93335 -0.00150 -0.01698 0.00000 0.07045 2.00380 A25 1.88359 0.00521 0.02169 0.00000 0.12076 2.00435 A26 1.93856 -0.00262 -0.00404 0.00000 -0.14962 1.78895 A27 1.92668 0.00230 0.00775 0.00000 -0.02113 1.90555 A28 1.94498 -0.00312 -0.00952 0.00000 -0.00406 1.94092 A29 1.88187 0.00047 0.00276 0.00000 -0.02620 1.85567 A30 1.93257 -0.00036 -0.01084 0.00000 0.01489 1.94746 A31 1.89571 -0.00055 0.00752 0.00000 0.02393 1.91965 A32 1.88005 0.00130 0.00292 0.00000 0.01230 1.89235 A33 1.91793 0.00048 0.00182 0.00000 0.00468 1.92261 A34 1.93521 0.00044 0.00232 0.00000 -0.00539 1.92982 A35 1.93798 -0.00148 -0.00671 0.00000 0.00633 1.94431 A36 1.89740 -0.00029 -0.00084 0.00000 -0.00093 1.89647 A37 1.88674 0.00041 0.00216 0.00000 -0.00719 1.87955 A38 1.88730 0.00046 0.00133 0.00000 0.00228 1.88957 A39 1.97374 0.00380 0.01078 0.00000 0.00827 1.98201 A40 2.13746 -0.00114 -0.01261 0.00000 0.06579 2.20326 A41 2.17183 -0.00267 0.00179 0.00000 -0.07439 2.09744 A42 1.93332 0.00061 0.00034 0.00000 0.00816 1.94148 A43 2.10734 -0.00101 -0.00357 0.00000 0.01191 2.11925 A44 2.24113 0.00047 0.00455 0.00000 -0.02175 2.21938 A45 1.98206 0.00151 0.00737 0.00000 -0.00394 1.97811 A46 2.07934 0.00108 0.00894 0.00000 -0.00197 2.07737 A47 2.22161 -0.00260 -0.01614 0.00000 0.00606 2.22767 A48 2.11749 -0.00030 -0.00119 0.00000 -0.02726 2.09023 A49 2.09607 0.00035 0.00274 0.00000 0.01651 2.11259 A50 2.06950 -0.00005 -0.00144 0.00000 0.01074 2.08024 A51 2.10971 0.00107 0.00317 0.00000 -0.00865 2.10106 A52 2.09482 -0.00022 -0.00016 0.00000 -0.01388 2.08093 A53 2.07865 -0.00085 -0.00303 0.00000 0.02239 2.10104 A54 2.09673 -0.00090 -0.00227 0.00000 0.00499 2.10172 A55 2.10078 0.00077 0.00182 0.00000 0.00055 2.10133 A56 2.08566 0.00013 0.00045 0.00000 -0.00553 2.08013 A57 2.10019 -0.00376 -0.00237 0.00000 -0.00400 2.09619 A58 2.09818 0.00389 0.00311 0.00000 -0.00131 2.09687 A59 2.08481 -0.00013 -0.00074 0.00000 0.00531 2.09012 A60 2.09393 0.00108 0.00244 0.00000 -0.00654 2.08739 A61 2.08932 -0.00051 -0.00319 0.00000 0.00214 2.09146 A62 2.09993 -0.00057 0.00076 0.00000 0.00439 2.10432 A63 2.11166 -0.00107 -0.00115 0.00000 -0.00582 2.10584 A64 2.08091 0.00028 -0.00223 0.00000 -0.00734 2.07357 A65 2.09031 0.00079 0.00367 0.00000 0.01333 2.10364 A66 2.11091 -0.00381 -0.00821 0.00000 0.03052 2.14143 A67 2.12939 0.00338 0.00654 0.00000 0.00887 2.13826 A68 2.04113 0.00047 0.00248 0.00000 -0.03777 2.00336 A69 2.09279 0.00057 0.00106 0.00000 0.00788 2.10067 A70 2.08769 -0.00047 -0.00167 0.00000 0.00285 2.09054 A71 2.10268 -0.00011 0.00052 0.00000 -0.01134 2.09134 A72 2.07179 0.00018 0.00121 0.00000 -0.00464 2.06716 A73 2.07417 0.00026 0.00075 0.00000 -0.01096 2.06321 A74 2.13722 -0.00044 -0.00196 0.00000 0.01558 2.15281 A75 2.06472 -0.00013 -0.00007 0.00000 -0.00430 2.06042 A76 2.09676 -0.00007 -0.00038 0.00000 0.00299 2.09975 A77 2.12168 0.00020 0.00046 0.00000 0.00106 2.12274 A78 2.07931 0.00023 0.00144 0.00000 -0.00236 2.07695 A79 2.12317 -0.00008 -0.00067 0.00000 -0.00383 2.11934 A80 2.08070 -0.00015 -0.00078 0.00000 0.00610 2.08680 A81 2.08078 0.00135 0.00195 0.00000 0.01669 2.09748 A82 2.05115 -0.00064 0.00098 0.00000 -0.03801 2.01314 A83 2.15115 -0.00070 -0.00291 0.00000 0.01982 2.17096 A84 2.96038 0.01530 0.17476 0.00000 0.28761 3.24799 A85 3.14117 0.00019 0.00244 0.00000 0.00539 3.14656 D1 -0.04466 0.00205 0.04230 0.00000 0.08508 0.04042 D2 3.07910 0.00153 0.04047 0.00000 0.06962 -3.13447 D3 0.05370 -0.00213 -0.04622 0.00000 -0.10291 -0.04921 D4 -3.14002 -0.00083 0.01077 0.00000 0.02771 -3.11231 D5 1.12062 -0.00242 -0.02276 0.00000 -0.01368 1.10694 D6 -1.01765 -0.00030 -0.00167 0.00000 -0.03751 -1.05516 D7 -3.12236 0.00232 0.00123 0.00000 0.11462 -3.00774 D8 -0.00194 0.00069 0.01644 0.00000 0.02420 0.02226 D9 3.05925 0.00078 -0.00947 0.00000 -0.00349 3.05576 D10 -0.00684 -0.00021 -0.01128 0.00000 -0.00672 -0.01356 D11 3.10730 0.00043 0.02490 0.00000 0.02784 3.13513 D12 -3.05867 -0.00002 0.01950 0.00000 0.01145 -3.04722 D13 0.05547 0.00063 0.05567 0.00000 0.04600 0.10147 D14 -1.59781 0.00172 0.00169 0.00000 -0.00453 -1.60234 D15 2.57067 -0.00071 -0.02651 0.00000 -0.06066 2.51001 D16 0.52362 -0.00012 -0.02328 0.00000 -0.01216 0.51145 D17 1.44561 0.00161 -0.03112 0.00000 -0.03216 1.41346 D18 -0.66910 -0.00083 -0.05932 0.00000 -0.08828 -0.75738 D19 -2.71615 -0.00024 -0.05609 0.00000 -0.03979 -2.75593 D20 0.01031 -0.00099 -0.01727 0.00000 -0.03640 -0.02609 D21 3.12590 0.00004 0.00013 0.00000 -0.00367 3.12224 D22 -0.01428 0.00087 0.01095 0.00000 0.03239 0.01811 D23 -3.12936 -0.00018 -0.00679 0.00000 -0.00096 -3.13032 D24 0.01200 -0.00035 0.00066 0.00000 -0.01401 -0.00201 D25 -3.10048 -0.00107 -0.03759 0.00000 -0.05083 3.13188 D26 0.02286 -0.00153 -0.02634 0.00000 -0.04331 -0.02045 D27 -3.10048 -0.00102 -0.02429 0.00000 -0.03050 -3.13098 D28 0.01977 -0.00008 -0.01026 0.00000 -0.03863 -0.01886 D29 -3.10304 0.00011 -0.03034 0.00000 -0.06495 3.11519 D30 0.85706 -0.00101 0.01825 0.00000 0.09489 0.95195 D31 2.98849 -0.00129 0.00936 0.00000 0.06473 3.05323 D32 -1.16905 -0.00207 0.00771 0.00000 0.00681 -1.16223 D33 2.95667 0.00133 0.05164 0.00000 0.11554 3.07221 D34 -1.19508 0.00106 0.04274 0.00000 0.08539 -1.10969 D35 0.93057 0.00027 0.04110 0.00000 0.02747 0.95804 D36 -1.21939 0.00019 0.03662 0.00000 0.11812 -1.10128 D37 0.91204 -0.00009 0.02773 0.00000 0.08796 1.00000 D38 3.03769 -0.00088 0.02608 0.00000 0.03004 3.06773 D39 -0.99792 0.00024 -0.01098 0.00000 -0.05177 -1.04969 D40 1.15719 -0.00077 -0.02605 0.00000 -0.05049 1.10670 D41 -3.06624 -0.00068 -0.02627 0.00000 -0.05372 -3.11996 D42 -3.13067 0.00267 0.00202 0.00000 0.02023 -3.11045 D43 -0.97556 0.00166 -0.01306 0.00000 0.02150 -0.95406 D44 1.08419 0.00174 -0.01327 0.00000 0.01827 1.10247 D45 1.05945 -0.00116 -0.01135 0.00000 -0.07197 0.98748 D46 -3.06863 -0.00217 -0.02642 0.00000 -0.07069 -3.13932 D47 -1.00887 -0.00209 -0.02664 0.00000 -0.07392 -1.08279 D48 -0.00267 -0.00100 -0.04254 0.00000 -0.16962 -0.17229 D49 3.20442 -0.00188 -0.06026 0.00000 -0.25393 2.95049 D50 2.06421 -0.00104 -0.03512 0.00000 -0.16817 1.89604 D51 -1.01189 -0.00192 -0.05284 0.00000 -0.25248 -1.26436 D52 -2.09655 -0.00112 -0.04455 0.00000 -0.10569 -2.20224 D53 1.11053 -0.00200 -0.06227 0.00000 -0.19000 0.92053 D54 1.01710 -0.00150 -0.00825 0.00000 0.01063 1.02773 D55 3.11516 -0.00127 -0.00662 0.00000 0.00904 3.12420 D56 -1.06944 -0.00139 -0.00786 0.00000 0.01251 -1.05692 D57 -1.14518 0.00112 0.00605 0.00000 0.02041 -1.12478 D58 0.95287 0.00134 0.00768 0.00000 0.01883 0.97170 D59 3.05146 0.00123 0.00644 0.00000 0.02229 3.07376 D60 3.07694 0.00008 0.00431 0.00000 -0.01932 3.05763 D61 -1.10819 0.00031 0.00594 0.00000 -0.02090 -1.12908 D62 0.99041 0.00019 0.00470 0.00000 -0.01743 0.97298 D63 2.54742 0.00050 -0.11686 0.00000 -0.25427 2.29315 D64 -0.61407 -0.00000 -0.11883 0.00000 -0.26967 -0.88374 D65 -1.58401 0.00099 -0.12123 0.00000 -0.27375 -1.85775 D66 1.53769 0.00049 -0.12319 0.00000 -0.28915 1.24854 D67 0.48657 0.00091 -0.11657 0.00000 -0.22760 0.25896 D68 -2.67492 0.00040 -0.11853 0.00000 -0.24301 -2.91793 D69 -0.05318 0.00162 0.04204 0.00000 0.10250 0.04932 D70 3.06779 0.00147 0.06404 0.00000 0.13145 -3.08395 D71 3.14559 0.00025 -0.02051 0.00000 -0.03874 3.10685 D72 -0.01663 0.00010 0.00149 0.00000 -0.00979 -0.02642 D73 3.21635 0.00071 -0.15043 0.00000 -0.30216 2.91419 D74 0.09182 0.00067 -0.16652 0.00000 -0.33681 -0.24499 D75 0.09641 0.00087 -0.17352 0.00000 -0.33255 -0.23614 D76 3.25506 0.00083 -0.18961 0.00000 -0.36720 2.88786 D77 3.15634 -0.00016 -0.01803 0.00000 -0.03510 3.12124 D78 0.01932 -0.00002 -0.03043 0.00000 -0.05812 -0.03881 D79 -0.00206 -0.00012 -0.00218 0.00000 -0.00102 -0.00308 D80 3.14410 0.00002 -0.01458 0.00000 -0.02405 3.12005 D81 -3.15365 0.00003 0.01390 0.00000 0.03116 -3.12249 D82 0.01452 -0.00003 -0.01428 0.00000 -0.01318 0.00133 D83 0.00454 -0.00001 -0.00176 0.00000 -0.00293 0.00161 D84 -3.11048 -0.00006 -0.02993 0.00000 -0.04727 3.12543 D85 -0.00430 0.00018 0.00654 0.00000 0.00580 0.00150 D86 3.14367 0.00004 -0.00324 0.00000 -0.00631 3.13735 D87 -3.15042 0.00004 0.01882 0.00000 0.02900 -3.12143 D88 -0.00245 -0.00010 0.00904 0.00000 0.01688 0.01443 D89 -3.13161 -0.00021 -0.00933 0.00000 -0.00817 -3.13978 D90 0.00823 -0.00013 -0.00696 0.00000 -0.00661 0.00161 D91 0.00366 -0.00007 0.00037 0.00000 0.00383 0.00748 D92 -3.13969 0.00001 0.00273 0.00000 0.00538 -3.13432 D93 3.13407 0.00008 0.00544 0.00000 0.00426 3.13832 D94 -0.01261 0.00011 0.01031 0.00000 0.01600 0.00339 D95 -0.00577 0.00000 0.00307 0.00000 0.00271 -0.00306 D96 3.13074 0.00003 0.00794 0.00000 0.01445 -3.13800 D97 -0.00062 0.00006 0.00127 0.00000 0.00208 0.00146 D98 3.11426 0.00011 0.02960 0.00000 0.04687 -3.12206 D99 3.14609 0.00003 -0.00363 0.00000 -0.00975 3.13635 D100 -0.02222 0.00008 0.02470 0.00000 0.03504 0.01283 D101 -3.08860 -0.00017 -0.00773 0.00000 -0.02178 -3.11038 D102 0.04594 -0.00064 -0.01655 0.00000 -0.05327 -0.00733 D103 -0.00931 0.00078 0.00925 0.00000 0.05799 0.04869 D104 -3.15796 0.00032 0.00043 0.00000 0.02651 -3.13145 D105 -0.03893 -0.00092 0.00550 0.00000 -0.05109 -0.09002 D106 3.08671 0.00001 0.00706 0.00000 0.02866 3.11537 D107 3.16567 -0.00161 -0.01127 0.00000 -0.13154 3.03413 D108 0.00813 -0.00067 -0.00971 0.00000 -0.05179 -0.04366 D109 3.14375 -0.00031 -0.00252 0.00000 -0.01780 3.12595 D110 0.00420 -0.00033 -0.00231 0.00000 -0.02475 -0.02054 D111 0.00928 0.00016 0.00639 0.00000 0.01364 0.02292 D112 -3.13027 0.00014 0.00660 0.00000 0.00670 -3.12357 D113 3.14637 -0.00032 -0.00459 0.00000 -0.02789 3.11848 D114 -0.00236 0.00010 0.00048 0.00000 0.00380 0.00144 D115 0.00273 -0.00030 -0.00480 0.00000 -0.02095 -0.01822 D116 -3.14600 0.00012 0.00027 0.00000 0.01074 -3.13526 D117 -0.00409 0.00042 0.00452 0.00000 0.02837 0.02428 D118 -3.14786 0.00058 0.00507 0.00000 0.04515 -3.10270 D119 -3.13844 0.00001 -0.00063 0.00000 -0.00377 3.14098 D120 0.00098 0.00016 -0.00008 0.00000 0.01301 0.01399 D121 -3.15870 0.00101 0.00436 0.00000 0.08550 -3.07320 D122 -0.00141 0.00007 0.00282 0.00000 0.00879 0.00738 D123 -0.01499 0.00085 0.00383 0.00000 0.06906 0.05406 D124 3.14230 -0.00008 0.00229 0.00000 -0.00766 3.13464 Item Value Threshold Converged? Maximum Force 0.034393 0.000002 NO RMS Force 0.006869 0.000001 NO Maximum Displacement 1.424053 0.000006 NO RMS Displacement 0.230246 0.000004 NO Predicted change in Energy=-2.614118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.031343 8.048669 6.702665 2 9 0 -2.265386 10.357495 2.716293 3 9 0 2.321586 9.588532 -0.057349 4 8 0 1.130225 8.589096 4.682079 5 7 0 1.251101 11.280389 5.197204 6 7 0 2.319444 11.059019 5.975643 7 7 0 2.852733 12.554478 4.313490 8 7 0 -0.541297 7.437699 6.525689 9 7 0 3.660672 3.942437 11.826625 10 6 0 3.232941 11.854480 5.416024 11 6 0 1.598353 12.156678 4.222841 12 6 0 -0.004674 10.596296 5.290787 13 6 0 0.001321 9.327246 4.317315 14 6 0 -1.264046 8.421801 4.415090 15 6 0 -1.103784 7.227873 3.466115 16 6 0 -1.505922 7.973239 5.835630 17 6 0 -2.230350 7.365235 8.078708 18 6 0 -0.920522 7.069786 7.795476 19 6 0 2.830379 4.495951 11.218429 20 6 0 0.060526 6.422448 8.671159 21 6 0 -0.207577 6.289785 10.027271 22 6 0 0.702637 5.656747 10.864998 23 6 0 1.901733 5.146585 10.352661 24 6 0 2.186025 5.277416 8.985768 25 6 0 1.273642 5.908389 8.153799 26 6 0 0.055923 9.670666 2.786299 27 6 0 1.196339 9.446663 1.999214 28 6 0 1.203881 9.803493 0.655065 29 6 0 0.116683 10.363853 0.011704 30 6 0 -1.040358 10.557804 0.740581 31 6 0 -1.054718 10.212356 2.085068 32 1 0 4.228484 11.925142 5.826723 33 1 0 0.866464 12.461872 3.480490 34 1 0 0.935198 8.327911 5.598060 35 1 0 -2.118123 9.046148 4.095767 36 1 0 -2.767053 7.147667 8.994273 37 1 0 -1.131247 6.702849 10.429537 38 1 0 0.495293 5.556479 11.924803 39 1 0 3.111246 4.880474 8.587717 40 1 0 1.468942 6.001418 7.096350 41 1 0 2.079284 9.030181 2.446094 42 1 0 0.174997 10.618174 -1.041282 43 1 0 -1.937328 10.960208 0.281660 44 1 0 -0.779449 11.285031 5.079281 45 1 0 -0.117057 10.308538 6.329890 46 1 0 -0.208020 6.654892 3.728384 47 1 0 -1.969882 6.569383 3.529505 48 1 0 -0.997276 7.554041 2.430365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.669961 0.000000 3 F 8.759157 5.415229 0.000000 4 O 4.657626 4.303688 4.988025 0.000000 5 N 5.572231 4.401401 5.623045 2.742812 0.000000 6 N 6.182370 5.668876 6.209616 3.031182 1.340272 7 N 7.786708 5.794213 5.308784 4.339025 2.229232 8 N 2.570007 5.099921 7.493902 2.742006 4.443403 9 N 9.375456 12.620194 13.224991 8.890396 10.178448 10 C 7.441835 6.305641 5.993572 3.952571 2.074887 11 C 6.667785 4.520534 5.043656 3.627351 1.355673 12 C 4.200540 3.434511 5.918584 2.384821 1.433077 13 C 4.064690 2.960177 4.958789 1.397263 2.480105 14 C 2.914716 2.763243 5.849849 2.414913 3.887054 15 C 3.855444 3.421416 5.451667 2.884839 4.996502 16 C 1.756232 3.998966 7.210145 2.942657 4.352700 17 C 1.732676 6.140875 9.584288 4.932381 5.979297 18 C 2.570606 6.198048 8.861276 4.025805 5.403345 19 C 8.208149 11.515678 12.382909 7.897356 9.207490 20 C 4.009890 7.506990 9.556324 4.663837 6.089780 21 C 4.703226 8.615756 10.907702 5.970563 7.096719 22 C 6.081851 9.864461 11.720819 6.856384 8.003128 23 C 6.788211 10.140640 11.325876 6.678443 8.039006 24 C 6.333509 9.215671 10.019085 5.532059 7.159817 25 C 5.021901 7.866749 9.058951 4.388576 6.131912 26 C 5.244046 2.421800 3.636799 2.432673 3.135621 27 C 6.476893 3.650665 2.348565 2.817367 3.686826 28 C 7.588808 4.073254 1.342760 4.206784 4.776450 29 C 7.748491 3.604038 2.338266 5.097983 5.386682 30 C 6.768030 2.333292 3.588711 4.911481 5.063042 31 C 5.469076 1.373035 4.047041 3.762103 4.017821 32 H 8.276437 7.369032 6.611982 4.694530 3.110757 33 H 6.712055 3.849790 4.784325 4.063468 2.119187 34 H 4.126933 4.761043 5.957759 0.972252 2.996265 35 H 2.936811 1.908996 6.103570 3.332331 4.190067 36 H 2.476514 7.068784 10.666955 5.988448 6.902368 37 H 4.394447 8.610276 11.411573 6.457976 7.348930 38 H 6.776348 10.745593 12.773596 7.877623 8.865381 39 H 7.163957 9.663310 9.875553 5.738670 7.477608 40 H 4.959717 7.218415 8.047969 3.555209 5.614423 41 H 6.723115 4.550926 2.576372 2.468785 3.649373 42 H 8.766510 4.488072 2.576069 6.147071 6.365158 43 H 7.134651 2.529491 4.487178 5.864788 5.867807 44 H 4.263853 2.941436 6.235343 3.327565 2.033977 45 H 3.706621 4.204259 6.874751 2.688395 2.024679 46 H 4.331295 4.355038 5.416357 2.538027 5.067710 47 H 3.658406 3.885670 6.355901 3.875350 5.945547 48 H 4.757588 3.090181 4.619818 3.266162 5.157156 6 7 8 9 10 6 N 0.000000 7 N 2.298596 0.000000 8 N 4.647617 6.526460 0.000000 9 N 9.310136 11.457190 7.614021 0.000000 10 C 1.334319 1.360197 5.914743 10.192113 0.000000 11 C 2.190237 1.319064 5.670094 11.381759 2.046189 12 C 2.466711 3.599216 3.433611 10.021266 3.475753 13 C 3.335084 4.306459 2.956643 9.938650 4.247051 14 C 4.715044 5.834141 2.438329 9.962349 5.745263 15 C 5.717858 6.689155 3.117918 10.168198 6.634367 16 C 4.916814 6.504039 1.301340 8.878800 6.139781 17 C 6.226359 8.181860 2.295652 7.776025 7.555842 18 C 5.451894 7.512890 1.375330 6.856953 6.768038 19 C 8.415565 10.612188 6.484126 1.168617 9.379654 20 C 5.819477 8.024181 2.448666 5.391519 7.082873 21 C 6.748861 9.014386 3.700021 4.869401 8.004161 22 C 7.463539 9.753146 4.852707 3.551557 8.631666 23 C 7.368151 9.604835 5.085599 2.591603 8.434355 24 C 6.519631 8.673540 4.261114 3.468028 7.556247 25 C 5.689205 7.836580 2.878113 4.801305 6.833027 26 C 4.150055 4.297770 4.396117 11.293109 4.666684 27 C 4.435430 4.214027 5.248266 11.530284 4.649723 28 C 5.579370 4.865255 6.565581 12.852687 5.566899 29 C 6.395621 5.548889 7.171284 13.906358 6.414024 30 C 6.240621 5.648764 6.591782 13.739109 6.465464 31 C 5.219040 5.071447 5.261315 12.507786 5.672377 32 H 2.101613 2.139773 6.586084 10.002240 1.079246 33 H 3.210129 2.155859 6.041303 12.249340 3.116959 34 H 3.085070 4.815696 1.957807 8.090464 4.213010 35 H 5.222795 6.088119 3.313308 10.918265 6.185766 36 H 7.091069 9.095346 3.336468 7.720840 8.423650 37 H 7.121844 9.355195 4.015978 5.703878 8.409563 38 H 8.306502 10.604791 5.810674 3.554490 9.461698 39 H 6.754577 8.787842 4.912477 3.416476 7.662323 40 H 5.249635 7.252708 2.535669 5.605228 6.339836 41 H 4.078183 4.062765 5.103581 10.787970 4.257707 42 H 7.350526 6.292307 8.239390 14.909676 7.250950 43 H 7.109944 6.460807 7.303757 14.624395 7.341192 44 H 3.233834 3.923095 4.117132 10.915815 4.066564 45 H 2.573956 4.234355 2.908613 9.220226 3.800996 46 H 5.552890 6.672007 2.923829 9.375804 6.459416 47 H 6.673735 7.726164 3.431027 10.365625 7.652488 48 H 5.987862 6.585825 4.122272 11.091883 6.730726 11 12 13 14 15 11 C 0.000000 12 C 2.478910 0.000000 13 C 3.250403 1.599429 0.000000 14 C 4.709522 2.661070 1.559020 0.000000 15 C 5.671622 3.985442 2.520549 1.533526 0.000000 16 C 5.453326 3.070998 2.531876 1.509187 2.516324 17 C 7.244625 4.813096 4.793529 3.933467 4.750161 18 C 6.707080 4.421371 4.247767 3.656906 4.336121 19 C 10.447147 8.965973 8.886527 8.857880 9.112596 20 C 7.418479 5.371422 5.234244 4.885286 5.394146 21 C 8.448267 6.404802 6.470966 6.095752 6.688196 22 C 9.336470 7.481395 7.539003 7.287982 7.776572 23 C 9.317088 7.678301 7.583858 7.483578 7.796756 24 C 8.387793 6.836851 6.555037 6.533088 6.715184 25 C 7.389112 5.639805 5.293958 5.170594 5.419186 26 C 3.259294 2.670753 1.570009 2.440275 2.788245 27 C 3.528500 3.687620 2.610732 3.597262 3.516447 28 C 4.292099 4.855828 3.883946 4.705054 4.456584 29 C 4.810742 5.285591 4.430141 5.006774 4.822537 30 C 4.652454 4.666744 3.923314 4.256121 4.303603 31 C 3.922913 3.395090 2.623273 2.945999 3.288896 32 H 3.089277 4.469080 5.186162 6.665882 7.487983 33 H 1.086227 2.741611 3.357771 4.662052 5.592569 34 H 4.121948 2.474540 1.873794 2.498981 3.148447 35 H 4.848066 2.880573 2.149452 1.105091 2.175194 36 H 8.180069 5.765379 5.855629 4.985114 5.773510 37 H 8.701611 6.544834 6.747550 6.256676 6.983240 38 H 10.202920 8.346250 8.505090 8.228069 8.769264 39 H 8.618824 7.297214 6.905197 7.006781 7.036161 40 H 6.794190 5.152136 4.575815 4.529529 4.615379 41 H 3.628099 3.858481 2.812054 3.927458 3.797457 42 H 5.666033 6.334656 5.514637 6.055320 5.783257 43 H 5.428212 5.381351 4.765652 4.897149 4.976532 44 H 2.673425 1.058002 2.241231 2.978938 4.378131 45 H 3.286017 1.084052 2.242187 2.922639 4.320339 46 H 5.811809 4.244658 2.744475 2.169959 1.095211 47 H 6.665650 4.814581 3.480244 2.171156 1.089841 48 H 5.579832 4.292155 2.775254 2.182500 1.091104 16 17 18 19 20 16 C 0.000000 17 C 2.434310 0.000000 18 C 2.236050 1.372283 0.000000 19 C 7.737543 6.610720 5.693021 0.000000 20 C 3.591509 2.547147 1.465715 4.227536 0.000000 21 C 4.699955 3.007508 2.469332 3.723691 1.388711 22 C 5.961411 4.391442 3.748772 2.449418 2.410713 23 C 6.325003 5.212234 4.266500 1.426626 2.800950 24 C 5.551694 4.968512 3.778891 2.451664 2.434712 25 C 4.166952 3.795523 2.508305 3.716231 1.415475 26 C 3.823484 6.208997 5.727990 10.275023 6.721794 27 C 4.918463 7.282499 6.612662 10.591203 7.412881 28 C 6.126264 8.535193 7.935472 11.933154 8.774765 29 C 6.501230 8.920584 8.515502 12.937817 9.514409 30 C 5.732037 8.090530 7.870970 12.708814 9.011502 31 C 4.391348 6.738837 6.519395 11.453801 7.680089 32 H 6.964267 8.220749 7.345932 9.285368 7.466078 33 H 5.596670 7.530576 7.133513 11.277791 8.004200 34 H 2.478164 4.135341 3.139301 7.061457 3.720185 35 H 2.133787 4.324567 4.362122 9.794095 5.706534 36 H 3.499864 1.083349 2.202920 6.581011 2.936928 37 H 4.781031 2.678279 2.667831 4.602959 2.142625 38 H 6.850081 5.049076 4.620169 2.660134 3.394867 39 H 6.201405 5.913186 4.655737 2.673460 3.419289 40 H 3.785143 4.063223 2.709193 4.594722 2.154280 41 H 5.045768 7.285007 6.438779 9.903396 7.044650 42 H 7.557320 9.977050 9.585381 13.958266 10.580583 43 H 6.320971 8.590905 8.522131 13.569472 9.745069 44 H 3.473872 5.144558 5.016563 9.839289 6.103430 45 H 2.761676 4.023357 3.644587 8.146862 4.540349 46 H 2.804117 4.849713 4.149824 8.366222 4.955519 47 H 2.739395 4.625632 4.421547 9.298450 5.529987 48 H 3.468469 5.784453 5.387468 10.061457 6.430160 21 22 23 24 25 21 C 0.000000 22 C 1.389609 0.000000 23 C 2.421152 1.400210 0.000000 24 C 2.799812 2.424013 1.402260 0.000000 25 C 2.418547 2.782081 2.410360 1.386630 0.000000 26 C 7.995715 9.044068 9.006895 7.891222 6.666905 27 C 8.739941 9.654499 9.421695 8.195977 7.099597 28 C 10.108244 11.031296 10.780406 9.531558 8.450309 29 C 10.817336 11.844584 11.719286 10.520829 9.353257 30 C 10.254371 11.382540 11.416184 10.308984 9.051378 31 C 8.898471 10.046345 10.136850 9.081614 7.795825 32 H 8.311467 8.781150 8.476244 7.638289 7.095610 33 H 9.061378 10.043283 10.090190 9.146897 8.059389 34 H 5.007774 5.910147 5.801832 4.727225 3.535595 35 H 6.813991 8.078813 8.397295 7.526031 6.149572 36 H 2.890322 4.214404 5.258052 5.294421 4.309225 37 H 1.088856 2.155711 3.409816 3.888525 3.404944 38 H 2.152299 1.084542 2.148888 3.402114 3.866541 39 H 3.882403 3.404410 2.156099 1.082609 2.149810 40 H 3.388830 3.861182 3.394349 2.146692 1.079349 41 H 8.379365 9.173504 8.810655 7.540688 6.555345 42 H 11.890929 12.909442 12.757031 11.537316 10.389351 43 H 10.944488 12.128609 12.245883 11.182918 9.889478 44 H 7.054228 8.206625 8.525127 7.755393 6.525038 45 H 5.461611 6.548150 6.848647 6.137594 4.962055 46 H 6.309459 7.263391 7.113866 5.938769 4.726192 47 H 6.738313 7.860326 7.973031 6.979366 5.686955 48 H 7.741766 8.810929 8.772848 7.634771 6.373612 26 27 28 29 30 26 C 0.000000 27 C 1.403648 0.000000 28 C 2.424378 1.390727 0.000000 29 C 2.860521 2.440714 1.381997 0.000000 30 C 2.484715 2.796713 2.369158 1.381167 0.000000 31 C 1.420802 2.379268 2.704321 2.386204 1.388231 32 H 5.633569 5.476001 6.355758 7.291020 7.449774 33 H 2.988262 3.375571 3.894079 4.122661 3.842986 34 H 3.237609 3.777763 5.165533 6.001866 5.698275 35 H 2.613658 3.942285 4.842284 4.838416 3.834573 36 H 7.271427 8.362100 9.610626 9.967263 9.095820 37 H 8.284708 9.166053 10.516992 11.112674 10.428078 38 H 10.031541 10.683741 12.064254 12.852085 12.347400 39 H 8.120184 8.241682 9.528963 10.610506 10.537810 40 H 5.834084 6.158314 7.484397 8.429214 8.212980 41 H 2.149406 1.073662 2.138253 3.399520 3.869699 42 H 3.944912 3.414702 2.144738 1.084832 2.157724 43 H 3.450969 3.880808 3.368177 2.155800 1.084939 44 H 2.926054 4.095138 5.069738 5.227998 4.406955 45 H 3.604696 4.606798 5.848383 6.322749 5.670536 46 H 3.170502 3.571588 4.620871 5.260754 4.985226 47 H 3.778121 4.543731 5.366065 5.579129 4.954757 48 H 2.390820 2.929139 3.613422 3.871158 3.446711 31 32 33 34 35 31 C 0.000000 32 H 6.696704 0.000000 33 H 3.270851 4.134738 0.000000 34 H 4.455559 4.882426 4.645262 0.000000 35 H 2.556126 7.180824 4.577499 3.477861 0.000000 36 H 7.749937 9.044068 8.476145 5.160804 5.293459 37 H 9.052770 8.785497 9.243725 5.500381 6.825073 38 H 10.995458 9.575132 10.914606 6.921129 8.961112 39 H 9.384491 7.648441 9.412779 5.055498 8.054611 40 H 7.015255 6.657141 7.427980 2.818213 5.580405 41 H 3.368953 4.942520 3.783835 3.425932 4.509978 42 H 3.383926 8.081362 4.931914 7.064282 5.841142 43 H 2.142560 8.348416 4.510960 6.591244 4.271267 44 H 3.192447 5.103705 2.578783 3.457413 2.787821 45 H 4.348214 4.663722 3.704489 2.359173 3.254105 46 H 4.009107 7.201467 5.910752 2.757105 3.082462 47 H 4.024323 8.507708 6.539778 3.976283 2.544994 48 H 2.681262 7.612511 5.353793 3.790464 2.501249 36 37 38 39 40 36 H 0.000000 37 H 2.221194 0.000000 38 H 4.665059 2.489099 0.000000 39 H 6.313466 4.971127 4.293755 0.000000 40 H 4.781177 4.285222 4.945697 2.485528 0.000000 41 H 8.361189 8.913997 10.218687 7.483619 5.583082 42 H 11.018732 12.190806 13.922740 11.587078 9.445094 43 H 9.546389 11.034232 13.064482 11.464809 9.090230 44 H 6.032869 7.053041 9.016787 8.274357 6.086082 45 H 4.910451 5.553079 7.366145 6.706981 4.653400 46 H 5.875463 6.764621 8.299544 6.146479 3.818695 47 H 5.552800 6.952091 8.808183 7.365853 4.987032 48 H 6.810443 8.045448 9.816433 7.870254 5.501299 41 42 43 44 45 41 H 0.000000 42 H 4.278998 0.000000 43 H 4.954083 2.515766 0.000000 44 H 4.493371 6.230326 4.946045 0.000000 45 H 4.641333 7.383451 6.349736 1.719397 0.000000 46 H 3.538083 6.213214 5.779806 4.856917 4.486116 47 H 4.860561 6.471886 5.461584 5.104535 5.025574 48 H 3.412397 4.776554 4.135530 4.580884 4.854722 46 47 48 46 H 0.000000 47 H 1.775112 0.000000 48 H 1.765289 1.767377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2262403 0.0725115 0.0649170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.2895915000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3113.2850233540 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.93D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.226547 0.063429 -0.102713 Rot= 0.999981 -0.003149 -0.001770 0.004936 Ang= -0.70 deg. B after Tr= 0.024161 0.087544 -0.125321 Rot= 0.999993 -0.003733 0.000560 -0.000268 Ang= -0.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.24832912 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008742543 0.000684049 0.004842935 2 9 0.008356275 0.009409284 -0.004282812 3 9 0.001582297 -0.000706277 0.000453963 4 8 0.005640849 0.003294571 -0.010791876 5 7 0.003557821 0.018933405 -0.021227785 6 7 0.012009006 -0.000145322 0.009190609 7 7 -0.008931910 -0.007886947 0.009621326 8 7 0.004324485 -0.002519305 0.004932168 9 7 -0.002062829 0.000433571 0.003446401 10 6 0.004660643 -0.006179713 0.005709084 11 6 -0.013337242 0.004298203 -0.012010108 12 6 0.012254351 -0.026433618 -0.013394561 13 6 -0.006606971 0.003433143 -0.009742394 14 6 -0.017121541 0.008508420 0.010368580 15 6 -0.001171616 -0.003627742 0.005783099 16 6 0.005159944 -0.003675142 -0.009201088 17 6 -0.005714160 -0.003283794 -0.000558064 18 6 0.002439751 0.003674990 -0.005147889 19 6 0.004579056 -0.001054080 -0.007052496 20 6 0.003365842 -0.000561423 -0.009648475 21 6 0.003104585 -0.003299849 0.010612675 22 6 -0.004904738 0.002345145 0.000677396 23 6 -0.001554502 0.000073464 0.004740903 24 6 -0.004343070 0.002498535 -0.002412153 25 6 -0.007730486 0.002460720 0.006634498 26 6 -0.001053318 0.016858368 0.003069595 27 6 -0.008938737 0.007612586 0.006090590 28 6 0.005110309 -0.003392868 0.001423256 29 6 0.002692648 -0.000048453 -0.005320432 30 6 -0.002423599 -0.001228104 0.007411482 31 6 -0.000299327 -0.003830982 0.010269592 32 1 0.001146282 -0.000879300 0.001395301 33 1 0.002820391 0.000969408 -0.000396657 34 1 0.006038018 -0.007086214 -0.000306708 35 1 0.005641383 -0.011428064 0.005951415 36 1 -0.001631349 0.001023771 -0.002577277 37 1 0.002387492 -0.001463070 0.001521120 38 1 -0.000251358 0.000065779 0.000495597 39 1 0.001349632 -0.000484367 -0.000476576 40 1 0.001128248 0.000860128 -0.003933676 41 1 0.006362253 -0.003128695 0.004077153 42 1 0.000782727 -0.000186407 0.000802020 43 1 -0.000024958 -0.000404714 0.001870339 44 1 -0.020261511 0.016017275 -0.008939841 45 1 -0.001836043 -0.009165163 0.004262122 46 1 -0.001680310 0.001165841 0.000538656 47 1 -0.001440456 -0.001735183 0.000328416 48 1 -0.001916800 -0.000785860 0.000900580 ------------------------------------------------------------------- Cartesian Forces: Max 0.026433618 RMS 0.006794433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039775442 RMS 0.007099678 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 14 13 15 12 ITU= 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99887. Iteration 1 RMS(Cart)= 0.28723924 RMS(Int)= 0.01404438 Iteration 2 RMS(Cart)= 0.03603551 RMS(Int)= 0.00024489 Iteration 3 RMS(Cart)= 0.00056518 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31880 -0.00290 -0.01758 0.00000 -0.01758 3.30122 R2 3.27428 -0.00958 -0.03589 0.00000 -0.03589 3.23840 R3 2.59466 -0.00834 -0.02276 0.00000 -0.02276 2.57190 R4 2.53745 0.00119 0.00018 0.00000 0.00018 2.53763 R5 2.64044 0.00854 0.01570 0.00000 0.01570 2.65614 R6 1.83729 0.00040 -0.00084 0.00000 -0.00084 1.83645 R7 2.53275 0.01563 0.03544 0.00000 0.03544 2.56818 R8 2.56185 -0.00261 -0.00715 0.00000 -0.00715 2.55471 R9 2.70812 0.00654 0.01881 0.00000 0.01881 2.72693 R10 2.52150 -0.01024 -0.01610 0.00000 -0.01610 2.50540 R11 2.57040 0.00384 -0.00290 0.00000 -0.00290 2.56750 R12 2.49267 0.00018 0.00167 0.00000 0.00167 2.49434 R13 2.45918 0.00580 0.00726 0.00000 0.00726 2.46644 R14 2.59900 0.00380 0.00617 0.00000 0.00617 2.60516 R15 2.20837 0.00012 -0.00011 0.00000 -0.00011 2.20826 R16 2.03948 0.00153 0.00349 0.00000 0.00349 2.04297 R17 2.05267 -0.00136 -0.00685 0.00000 -0.00685 2.04582 R18 3.02248 -0.02397 -0.09089 0.00000 -0.09089 2.93159 R19 1.99933 0.02705 0.06632 0.00000 0.06632 2.06566 R20 2.04856 0.00671 0.01572 0.00000 0.01572 2.06428 R21 2.94612 0.01473 0.00606 0.00000 0.00606 2.95218 R22 2.96689 -0.02022 -0.09379 0.00000 -0.09379 2.87310 R23 2.89794 -0.00144 -0.00809 0.00000 -0.00809 2.88985 R24 2.85195 -0.00361 -0.01595 0.00000 -0.01595 2.83600 R25 2.08832 -0.01254 -0.01896 0.00000 -0.01896 2.06936 R26 2.06965 -0.00185 -0.00547 0.00000 -0.00547 2.06418 R27 2.05950 0.00221 0.00557 0.00000 0.00557 2.06507 R28 2.06189 -0.00128 0.00401 0.00000 0.00401 2.06589 R29 2.59324 0.00064 0.00527 0.00000 0.00527 2.59851 R30 2.04723 -0.00158 -0.00560 0.00000 -0.00560 2.04163 R31 2.76980 -0.00138 -0.00352 0.00000 -0.00352 2.76628 R32 2.69593 -0.00027 -0.00273 0.00000 -0.00273 2.69320 R33 2.62428 0.01204 0.02785 0.00000 0.02785 2.65214 R34 2.67486 -0.01022 -0.02442 0.00000 -0.02442 2.65044 R35 2.62598 -0.00414 -0.01196 0.00000 -0.01196 2.61402 R36 2.05764 -0.00202 -0.00512 0.00000 -0.00512 2.05252 R37 2.64601 0.00074 0.00662 0.00000 0.00662 2.65264 R38 2.04949 0.00053 0.00089 0.00000 0.00089 2.05037 R39 2.64989 0.00208 0.00015 0.00000 0.00015 2.65004 R40 2.62035 -0.00269 -0.00313 0.00000 -0.00313 2.61722 R41 2.04583 0.00151 0.00456 0.00000 0.00456 2.05039 R42 2.03967 0.00413 0.00967 0.00000 0.00967 2.04934 R43 2.65251 -0.00721 -0.01515 0.00000 -0.01515 2.63736 R44 2.68493 -0.01243 -0.04654 0.00000 -0.04654 2.63839 R45 2.62809 -0.00490 -0.00678 0.00000 -0.00678 2.62131 R46 2.02893 0.00814 0.01702 0.00000 0.01702 2.04594 R47 2.61160 0.00149 0.01010 0.00000 0.01010 2.62169 R48 2.61003 0.00910 0.01822 0.00000 0.01822 2.62825 R49 2.05004 -0.00078 -0.00182 0.00000 -0.00182 2.04821 R50 2.62338 -0.00298 -0.00547 0.00000 -0.00547 2.61791 R51 2.05024 -0.00092 -0.00133 0.00000 -0.00133 2.04891 A1 1.54440 0.00556 0.01375 0.00000 0.01375 1.55815 A2 1.79856 0.01594 0.06130 0.00000 0.06130 1.85986 A3 1.89656 0.00694 0.01746 0.00000 0.01746 1.91401 A4 2.19163 -0.01559 -0.09924 0.00000 -0.09924 2.09239 A5 2.18946 0.00868 0.08117 0.00000 0.08117 2.27063 A6 1.77589 -0.00100 -0.00275 0.00000 -0.00275 1.77314 A7 1.73789 0.01465 0.04095 0.00000 0.04095 1.77885 A8 1.97716 -0.00423 -0.01884 0.00000 -0.01884 1.95833 A9 2.04360 -0.00628 -0.01791 0.00000 -0.01791 2.02569 A10 2.10709 0.00183 0.00595 0.00000 0.00595 2.11304 A11 2.13247 0.00446 0.01196 0.00000 0.01196 2.14443 A12 1.97048 -0.01427 -0.03756 0.00000 -0.03756 1.93292 A13 2.09465 0.00987 0.04599 0.00000 0.04599 2.14064 A14 2.21803 0.00440 -0.00846 0.00000 -0.00846 2.20957 A15 1.91317 0.00634 0.03947 0.00000 0.03947 1.95264 A16 1.89430 -0.00136 0.01688 0.00000 0.01687 1.91118 A17 1.85475 0.00215 0.00034 0.00000 0.00034 1.85509 A18 1.97968 -0.00313 -0.05136 0.00000 -0.05136 1.92832 A19 1.95322 -0.00733 -0.03363 0.00000 -0.03363 1.91959 A20 1.86346 0.00364 0.03141 0.00000 0.03141 1.89487 A21 1.83724 0.02211 0.08326 0.00000 0.08326 1.92050 A22 1.90982 -0.00567 0.01563 0.00000 0.01563 1.92545 A23 1.91987 -0.01711 -0.05893 0.00000 -0.05893 1.86095 A24 2.00380 -0.02071 -0.08793 0.00000 -0.08794 1.91586 A25 2.00435 -0.02023 -0.09818 0.00000 -0.09819 1.90616 A26 1.78895 0.03978 0.14527 0.00000 0.14527 1.93422 A27 1.90555 0.01115 0.02913 0.00000 0.02913 1.93468 A28 1.94092 -0.00498 -0.00580 0.00000 -0.00580 1.93512 A29 1.85567 0.00114 0.02903 0.00000 0.02903 1.88470 A30 1.94746 -0.00582 -0.02608 0.00000 -0.02608 1.92137 A31 1.91965 -0.00145 -0.01613 0.00000 -0.01613 1.90352 A32 1.89235 0.00016 -0.00927 0.00000 -0.00927 1.88308 A33 1.92261 -0.00121 -0.00279 0.00000 -0.00279 1.91982 A34 1.92982 0.00013 0.00778 0.00000 0.00778 1.93760 A35 1.94431 0.00082 -0.01326 0.00000 -0.01326 1.93105 A36 1.89647 0.00004 0.00006 0.00000 0.00006 1.89653 A37 1.87955 0.00092 0.00942 0.00000 0.00942 1.88897 A38 1.88957 -0.00069 -0.00089 0.00000 -0.00089 1.88868 A39 1.98201 -0.00220 0.00289 0.00000 0.00289 1.98490 A40 2.20326 -0.01463 -0.07877 0.00000 -0.07877 2.12449 A41 2.09744 0.01687 0.07616 0.00000 0.07616 2.17361 A42 1.94148 -0.00233 -0.00780 0.00000 -0.00780 1.93368 A43 2.11925 -0.00159 -0.01559 0.00000 -0.01559 2.10366 A44 2.21938 0.00409 0.02644 0.00000 0.02644 2.24582 A45 1.97811 0.00338 0.01156 0.00000 0.01156 1.98968 A46 2.07737 0.00026 0.01122 0.00000 0.01122 2.08859 A47 2.22767 -0.00364 -0.02276 0.00000 -0.02276 2.20491 A48 2.09023 0.00782 0.02600 0.00000 0.02600 2.11624 A49 2.11259 -0.00672 -0.01366 0.00000 -0.01366 2.09893 A50 2.08024 -0.00110 -0.01222 0.00000 -0.01222 2.06802 A51 2.10106 0.00153 0.01192 0.00000 0.01192 2.11298 A52 2.08093 0.00177 0.01371 0.00000 0.01371 2.09464 A53 2.10104 -0.00330 -0.02551 0.00000 -0.02551 2.07554 A54 2.10172 -0.00278 -0.00733 0.00000 -0.00733 2.09439 A55 2.10133 0.00120 0.00134 0.00000 0.00134 2.10266 A56 2.08013 0.00158 0.00600 0.00000 0.00600 2.08612 A57 2.09619 0.00170 0.00154 0.00000 0.00154 2.09774 A58 2.09687 -0.00133 0.00453 0.00000 0.00453 2.10140 A59 2.09012 -0.00037 -0.00607 0.00000 -0.00607 2.08405 A60 2.08739 0.00244 0.00906 0.00000 0.00906 2.09645 A61 2.09146 -0.00128 -0.00544 0.00000 -0.00544 2.08602 A62 2.10432 -0.00115 -0.00360 0.00000 -0.00360 2.10071 A63 2.10584 0.00029 0.00463 0.00000 0.00463 2.11047 A64 2.07357 -0.00003 0.00502 0.00000 0.00502 2.07859 A65 2.10364 -0.00025 -0.00951 0.00000 -0.00951 2.09412 A66 2.14143 -0.02859 -0.03897 0.00000 -0.03897 2.10246 A67 2.13826 0.02058 -0.00209 0.00000 -0.00209 2.13617 A68 2.00336 0.00807 0.04030 0.00000 0.04030 2.04365 A69 2.10067 0.00334 -0.00677 0.00000 -0.00677 2.09390 A70 2.09054 -0.00241 -0.00457 0.00000 -0.00457 2.08597 A71 2.09134 -0.00088 0.01187 0.00000 0.01187 2.10321 A72 2.06716 0.00129 0.00588 0.00000 0.00588 2.07304 A73 2.06321 0.00470 0.01172 0.00000 0.01172 2.07493 A74 2.15281 -0.00599 -0.01760 0.00000 -0.01760 2.13521 A75 2.06042 -0.00153 0.00423 0.00000 0.00423 2.06465 A76 2.09975 -0.00000 -0.00338 0.00000 -0.00338 2.09637 A77 2.12274 0.00157 -0.00058 0.00000 -0.00058 2.12216 A78 2.07695 0.00303 0.00385 0.00000 0.00385 2.08080 A79 2.11934 0.00024 0.00314 0.00000 0.00314 2.12248 A80 2.08680 -0.00326 -0.00690 0.00000 -0.00690 2.07990 A81 2.09748 0.00824 -0.01466 0.00000 -0.01466 2.08282 A82 2.01314 -0.00124 0.03898 0.00000 0.03898 2.05213 A83 2.17096 -0.00675 -0.02281 0.00000 -0.02281 2.14816 A84 3.24799 -0.00892 -0.10646 0.00000 -0.10646 3.14153 A85 3.14656 -0.00011 -0.00286 0.00000 -0.00286 3.14370 D1 0.04042 -0.00204 -0.04121 0.00000 -0.04121 -0.00079 D2 -3.13447 -0.00011 -0.02766 0.00000 -0.02766 3.12106 D3 -0.04921 0.00267 0.05497 0.00000 0.05497 0.00576 D4 -3.11231 0.00026 -0.01654 0.00000 -0.01654 -3.12885 D5 1.10694 0.00397 -0.00989 0.00000 -0.00989 1.09705 D6 -1.05516 0.01862 0.03574 0.00000 0.03574 -1.01942 D7 -3.00774 -0.01657 -0.11322 0.00000 -0.11322 -3.12096 D8 0.02226 -0.00054 -0.00716 0.00000 -0.00716 0.01510 D9 3.05576 0.00055 -0.00631 0.00000 -0.00631 3.04944 D10 -0.01356 -0.00017 -0.00496 0.00000 -0.00496 -0.01852 D11 3.13513 -0.00013 -0.00204 0.00000 -0.00204 3.13309 D12 -3.04722 0.00062 0.00874 0.00000 0.00874 -3.03849 D13 0.10147 0.00067 0.01165 0.00000 0.01165 0.11312 D14 -1.60234 0.00063 0.00627 0.00000 0.00627 -1.59607 D15 2.51001 0.00129 0.03316 0.00000 0.03316 2.54317 D16 0.51145 -0.00336 -0.01194 0.00000 -0.01194 0.49952 D17 1.41346 0.00141 -0.00008 0.00000 -0.00008 1.41337 D18 -0.75738 0.00207 0.02681 0.00000 0.02681 -0.73057 D19 -2.75593 -0.00258 -0.01829 0.00000 -0.01829 -2.77423 D20 -0.02609 0.00155 0.01849 0.00000 0.01849 -0.00760 D21 3.12224 0.00023 0.00380 0.00000 0.00380 3.12603 D22 0.01811 -0.00144 -0.02103 0.00000 -0.02102 -0.00291 D23 -3.13032 -0.00011 -0.00607 0.00000 -0.00607 -3.13639 D24 -0.00201 0.00094 0.01467 0.00000 0.01467 0.01266 D25 3.13188 0.00092 0.01187 0.00000 0.01187 -3.13943 D26 -0.02045 0.00100 0.01601 0.00000 0.01601 -0.00444 D27 -3.13098 -0.00016 0.00534 0.00000 0.00534 -3.12565 D28 -0.01886 0.00121 0.02796 0.00000 0.02796 0.00910 D29 3.11519 0.00063 0.03349 0.00000 0.03349 -3.13450 D30 0.95195 -0.00429 -0.07590 0.00000 -0.07589 0.87605 D31 3.05323 -0.00815 -0.05498 0.00000 -0.05498 2.99825 D32 -1.16223 0.01367 0.00117 0.00000 0.00117 -1.16106 D33 3.07221 -0.00357 -0.06198 0.00000 -0.06198 3.01023 D34 -1.10969 -0.00743 -0.04107 0.00000 -0.04106 -1.15075 D35 0.95804 0.01439 0.01508 0.00000 0.01508 0.97312 D36 -1.10128 -0.00653 -0.08009 0.00000 -0.08009 -1.18137 D37 1.00000 -0.01039 -0.05917 0.00000 -0.05917 0.94083 D38 3.06773 0.01142 -0.00302 0.00000 -0.00303 3.06470 D39 -1.04969 0.00896 0.04035 0.00000 0.04035 -1.00933 D40 1.10670 0.00599 0.02348 0.00000 0.02349 1.13018 D41 -3.11996 0.00420 0.02649 0.00000 0.02649 -3.09347 D42 -3.11045 -0.00186 -0.01812 0.00000 -0.01812 -3.12856 D43 -0.95406 -0.00482 -0.03499 0.00000 -0.03499 -0.98905 D44 1.10247 -0.00662 -0.03199 0.00000 -0.03198 1.07048 D45 0.98748 0.00713 0.06015 0.00000 0.06014 1.04763 D46 -3.13932 0.00417 0.04328 0.00000 0.04327 -3.09604 D47 -1.08279 0.00237 0.04628 0.00000 0.04628 -1.03651 D48 -0.17229 0.00516 0.12541 0.00000 0.12541 -0.04688 D49 2.95049 0.00877 0.19129 0.00000 0.19130 -3.14140 D50 1.89604 0.00777 0.13164 0.00000 0.13164 2.02768 D51 -1.26436 0.01137 0.19753 0.00000 0.19752 -1.06684 D52 -2.20224 -0.00153 0.05948 0.00000 0.05948 -2.14277 D53 0.92053 0.00207 0.12536 0.00000 0.12536 1.04589 D54 1.02773 -0.00300 -0.01915 0.00000 -0.01915 1.00858 D55 3.12420 -0.00365 -0.01588 0.00000 -0.01588 3.10832 D56 -1.05692 -0.00389 -0.02063 0.00000 -0.02063 -1.07756 D57 -1.12478 -0.00057 -0.01412 0.00000 -0.01412 -1.13890 D58 0.97170 -0.00122 -0.01086 0.00000 -0.01086 0.96084 D59 3.07376 -0.00146 -0.01561 0.00000 -0.01561 3.05815 D60 3.05763 0.00400 0.02375 0.00000 0.02375 3.08138 D61 -1.12908 0.00335 0.02702 0.00000 0.02702 -1.10206 D62 0.97298 0.00311 0.02227 0.00000 0.02227 0.99525 D63 2.29315 -0.00292 0.13306 0.00000 0.13306 2.42622 D64 -0.88374 -0.00126 0.14642 0.00000 0.14642 -0.73732 D65 -1.85775 0.00378 0.14800 0.00000 0.14800 -1.70975 D66 1.24854 0.00544 0.16136 0.00000 0.16136 1.40990 D67 0.25896 -0.00159 0.10674 0.00000 0.10674 0.36571 D68 -2.91793 0.00008 0.12010 0.00000 0.12010 -2.79783 D69 0.04932 -0.00279 -0.05888 0.00000 -0.05888 -0.00956 D70 -3.08395 -0.00218 -0.06504 0.00000 -0.06504 3.13420 D71 3.10685 -0.00055 0.01747 0.00000 0.01747 3.12432 D72 -0.02642 0.00006 0.01132 0.00000 0.01132 -0.01510 D73 2.91419 0.00046 0.14618 0.00000 0.14618 3.06037 D74 -0.24499 0.00080 0.16414 0.00000 0.16414 -0.08085 D75 -0.23614 -0.00017 0.15264 0.00000 0.15264 -0.08351 D76 2.88786 0.00017 0.17060 0.00000 0.17060 3.05846 D77 3.12124 0.00012 0.01640 0.00000 0.01640 3.13765 D78 -0.03881 0.00009 0.02657 0.00000 0.02657 -0.01223 D79 -0.00308 -0.00016 -0.00123 0.00000 -0.00123 -0.00431 D80 3.12005 -0.00019 0.00894 0.00000 0.00894 3.12899 D81 -3.12249 -0.00028 -0.01675 0.00000 -0.01675 -3.13924 D82 0.00133 0.00004 -0.00161 0.00000 -0.00161 -0.00027 D83 0.00161 0.00015 0.00111 0.00000 0.00111 0.00271 D84 3.12543 0.00047 0.01625 0.00000 0.01625 -3.14150 D85 0.00150 0.00007 0.00098 0.00000 0.00098 0.00247 D86 3.13735 0.00001 0.00296 0.00000 0.00296 3.14031 D87 -3.12143 0.00005 -0.00950 0.00000 -0.00950 -3.13092 D88 0.01443 -0.00001 -0.00752 0.00000 -0.00752 0.00692 D89 -3.13978 -0.00006 -0.00149 0.00000 -0.00149 -3.14127 D90 0.00161 0.00001 -0.00059 0.00000 -0.00059 0.00102 D91 0.00748 -0.00000 -0.00344 0.00000 -0.00344 0.00404 D92 -3.13432 0.00007 -0.00254 0.00000 -0.00254 -3.13686 D93 3.13832 0.00005 0.00138 0.00000 0.00138 3.13970 D94 0.00339 -0.00012 -0.00532 0.00000 -0.00532 -0.00193 D95 -0.00306 -0.00002 0.00047 0.00000 0.00047 -0.00259 D96 -3.13800 -0.00019 -0.00622 0.00000 -0.00622 3.13897 D97 0.00146 -0.00007 -0.00077 0.00000 -0.00077 0.00070 D98 -3.12206 -0.00039 -0.01619 0.00000 -0.01619 -3.13825 D99 3.13635 0.00010 0.00598 0.00000 0.00598 -3.14086 D100 0.01283 -0.00022 -0.00945 0.00000 -0.00945 0.00338 D101 -3.11038 0.00020 0.01376 0.00000 0.01376 -3.09662 D102 -0.00733 0.00184 0.03609 0.00000 0.03609 0.02875 D103 0.04869 -0.00331 -0.04836 0.00000 -0.04835 0.00033 D104 -3.13145 -0.00167 -0.02603 0.00000 -0.02603 3.12570 D105 -0.09002 0.00476 0.05672 0.00000 0.05672 -0.03330 D106 3.11537 -0.00019 -0.02133 0.00000 -0.02133 3.09404 D107 3.03413 0.00771 0.11973 0.00000 0.11973 -3.12932 D108 -0.04366 0.00276 0.04169 0.00000 0.04169 -0.00198 D109 3.12595 0.00143 0.01517 0.00000 0.01517 3.14112 D110 -0.02054 0.00203 0.02232 0.00000 0.02233 0.00178 D111 0.02292 -0.00018 -0.00701 0.00000 -0.00701 0.01591 D112 -3.12357 0.00043 0.00014 0.00000 0.00015 -3.12343 D113 3.11848 0.00154 0.02311 0.00000 0.02311 -3.14159 D114 0.00144 -0.00032 -0.00330 0.00000 -0.00330 -0.00186 D115 -0.01822 0.00095 0.01596 0.00000 0.01596 -0.00226 D116 -3.13526 -0.00091 -0.01045 0.00000 -0.01045 3.13748 D117 0.02428 -0.00178 -0.02366 0.00000 -0.02366 0.00062 D118 -3.10270 -0.00272 -0.03986 0.00000 -0.03986 3.14062 D119 3.14098 0.00009 0.00312 0.00000 0.00312 -3.13909 D120 0.01399 -0.00086 -0.01308 0.00000 -0.01308 0.00091 D121 -3.07320 -0.00525 -0.08090 0.00000 -0.08089 3.12909 D122 0.00738 -0.00019 -0.00586 0.00000 -0.00586 0.00151 D123 0.05406 -0.00429 -0.06501 0.00000 -0.06501 -0.01095 D124 3.13464 0.00077 0.01002 0.00000 0.01002 -3.13853 Item Value Threshold Converged? Maximum Force 0.039775 0.000002 NO RMS Force 0.007100 0.000001 NO Maximum Displacement 1.354366 0.000006 NO RMS Displacement 0.302072 0.000004 NO Predicted change in Energy=-2.966434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008525 7.871895 6.635436 2 9 0 -2.047660 10.846356 2.917401 3 9 0 2.257720 9.562613 -0.129242 4 8 0 1.062087 8.338709 4.337864 5 7 0 1.214793 11.037635 5.095124 6 7 0 2.201930 10.676868 5.956722 7 7 0 2.943979 12.253541 4.490415 8 7 0 -0.493304 7.380861 6.484856 9 7 0 3.776451 4.471230 12.109646 10 6 0 3.205111 11.441071 5.547615 11 6 0 1.683447 11.962906 4.228031 12 6 0 -0.050807 10.344871 5.120944 13 6 0 -0.072631 9.144014 4.139059 14 6 0 -1.375138 8.308805 4.354576 15 6 0 -1.413219 7.106512 3.410315 16 6 0 -1.486154 7.849250 5.778910 17 6 0 -2.222391 7.208410 8.006021 18 6 0 -0.884106 7.015882 7.755518 19 6 0 2.983562 4.907204 11.370198 20 6 0 0.104542 6.476815 8.690848 21 6 0 -0.234854 6.185216 10.021056 22 6 0 0.701301 5.671565 10.900399 23 6 0 2.015866 5.436677 10.467776 24 6 0 2.366878 5.728395 9.141784 25 6 0 1.421199 6.240662 8.269184 26 6 0 0.006792 9.662864 2.712160 27 6 0 1.103715 9.353257 1.906749 28 6 0 1.191592 9.875761 0.624791 29 6 0 0.218946 10.711761 0.095853 30 6 0 -0.880012 11.028075 0.887428 31 6 0 -0.965660 10.503087 2.166575 32 1 0 4.165904 11.412610 6.042419 33 1 0 1.072089 12.391025 3.443823 34 1 0 1.000656 7.992279 5.243748 35 1 0 -2.231635 8.957360 4.142581 36 1 0 -2.778563 6.992488 8.906733 37 1 0 -1.244285 6.369546 10.377131 38 1 0 0.428761 5.450705 11.927138 39 1 0 3.383102 5.549848 8.806105 40 1 0 1.694202 6.462561 7.243369 41 1 0 1.888497 8.716964 2.295870 42 1 0 0.326048 11.102812 -0.909322 43 1 0 -1.671031 11.676907 0.528435 44 1 0 -0.855569 11.046156 4.885532 45 1 0 -0.185902 9.991669 6.145771 46 1 0 -0.531971 6.480407 3.566998 47 1 0 -2.306971 6.501575 3.581893 48 1 0 -1.418141 7.435328 2.367725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857414 0.000000 3 F 8.738005 5.428289 0.000000 4 O 4.697513 4.239874 4.783568 0.000000 5 N 5.498262 3.927170 5.527873 2.807305 0.000000 6 N 5.956288 5.227353 6.187378 3.063810 1.359023 7 N 7.696249 5.419502 5.390110 4.346344 2.198678 8 N 2.567123 5.210798 7.488290 2.818916 4.268600 9 N 9.357745 12.611894 13.342380 9.095370 9.944007 10 C 7.247872 5.904517 6.054161 3.959887 2.080595 11 C 6.674321 4.109209 5.007697 3.678716 1.351892 12 C 4.142148 3.015711 5.788409 2.424135 1.443029 13 C 4.058283 2.879437 4.881000 1.405569 2.481395 14 C 2.839219 2.992812 5.905449 2.437465 3.834406 15 C 3.678616 3.825168 5.660097 2.916470 5.019836 16 C 1.746929 4.181646 7.201283 2.968117 4.234203 17 C 1.713686 6.257734 9.581032 5.051806 5.911897 18 C 2.549607 6.279631 8.861510 4.149445 5.259047 19 C 8.192219 11.490713 12.427261 8.057357 8.949149 20 C 3.982731 7.553645 9.589177 4.830322 5.912949 21 C 4.690475 8.687601 10.984002 6.214359 7.064861 22 C 6.065819 9.902702 11.798970 7.093003 7.922096 23 C 6.772120 10.138295 11.374473 6.848890 7.802424 24 C 6.306451 9.188286 10.033198 5.620841 6.774273 25 C 4.995248 7.866827 9.070209 4.470574 5.755711 26 C 5.262300 2.379821 3.626333 2.347328 3.004626 27 C 6.439366 3.630692 2.349642 2.634646 3.607658 28 C 7.601600 4.085446 1.342854 4.020723 4.618914 29 C 7.826082 3.621706 2.351129 4.933247 5.107898 30 C 6.894319 2.348875 3.609232 4.786434 4.700319 31 C 5.573795 1.360991 4.067610 3.675702 3.690057 32 H 8.022516 6.978163 6.719603 4.689143 3.122023 33 H 6.874616 3.520790 4.708761 4.149780 2.139819 34 H 4.245565 4.780154 5.737175 0.971808 3.056490 35 H 2.827741 2.259030 6.226485 3.357003 4.136756 36 H 2.446432 7.159513 10.659200 6.118616 6.843864 37 H 4.401122 8.736980 11.525780 6.757936 7.465770 38 H 6.758639 10.789859 12.868923 8.144860 8.860477 39 H 7.138389 9.603281 9.859473 5.755869 6.970563 40 H 4.946861 7.206468 8.017685 3.515886 5.077015 41 H 6.597484 4.518179 2.594729 2.235122 3.698001 42 H 8.858983 4.510440 2.590771 5.976202 6.070213 43 H 7.318639 2.557112 4.509752 5.755454 5.439788 44 H 4.215842 2.309663 6.086167 3.362679 2.080961 45 H 3.563764 3.823481 6.747679 2.749233 2.039572 46 H 4.181492 4.666990 5.562784 2.566816 5.114165 47 H 3.419661 4.402943 6.631658 3.911151 5.938731 48 H 4.575289 3.511914 4.926677 3.293794 5.229499 6 7 8 9 10 6 N 0.000000 7 N 2.277410 0.000000 8 N 4.290323 6.287744 0.000000 9 N 8.879613 10.922914 7.637737 0.000000 10 C 1.325801 1.358665 5.571535 9.589858 0.000000 11 C 2.216098 1.319945 5.552174 11.073650 2.080643 12 C 2.425607 3.606845 3.292630 9.898965 3.461893 13 C 3.290467 4.346556 2.964530 10.009026 4.243124 14 C 4.579303 5.850998 2.485317 10.070102 5.675660 15 C 5.683391 6.829620 3.220918 10.466888 6.684716 16 C 4.650699 6.378407 1.305182 8.898553 5.912922 17 C 5.983682 8.031452 2.309420 7.766467 7.308691 18 C 5.114890 7.262796 1.378592 6.866911 6.417074 19 C 7.950200 10.064872 6.486458 1.168559 8.754597 20 C 5.432764 7.686131 2.457869 5.403098 6.643590 21 C 6.529293 8.804405 3.741800 4.836376 7.711618 22 C 7.193392 9.457268 4.883216 3.515627 8.258848 23 C 6.916922 9.113719 5.093077 2.593740 7.853345 24 C 5.887207 8.034040 4.239169 3.517892 6.801129 25 C 5.063293 7.263103 2.854680 4.840171 6.134618 26 C 4.046482 4.301263 4.437440 11.378758 4.629370 27 C 4.400034 4.298086 5.234490 11.622255 4.693691 28 C 5.485622 4.864951 6.588154 12.953469 5.544245 29 C 6.187345 5.395838 7.240274 13.997546 6.258657 30 C 5.943017 5.395015 6.692004 13.806268 6.210969 31 C 4.942575 4.873357 5.349670 12.559283 5.450375 32 H 2.099013 2.146854 6.177295 9.227442 1.081094 33 H 3.244925 2.149006 6.066307 12.047125 3.142950 34 H 3.026286 4.743666 2.036198 8.200206 4.104403 35 H 5.089629 6.145957 3.315629 10.940594 6.140127 36 H 6.861671 8.940360 3.352421 7.719041 8.177893 37 H 7.068906 9.317531 4.091031 5.640302 8.297092 38 H 8.130361 10.387962 5.847575 3.492809 9.181009 39 H 5.983350 7.984830 4.875175 3.497359 6.734683 40 H 4.435496 6.532698 2.490743 5.655246 5.472110 41 H 4.164289 4.293885 5.000575 10.858214 4.441630 42 H 7.130423 6.110230 8.318542 15.012551 7.077815 43 H 6.742864 6.109673 7.437876 14.687453 7.001753 44 H 3.260694 4.006302 4.015403 10.810786 4.133211 45 H 2.491381 4.201479 2.650621 9.041199 3.735978 46 H 5.549350 6.801765 3.053885 9.776305 6.518959 47 H 6.588101 7.841110 3.534081 10.670187 7.658051 48 H 6.040976 6.837330 4.220078 11.431303 6.894356 11 12 13 14 15 11 C 0.000000 12 C 2.534357 0.000000 13 C 3.322330 1.551333 0.000000 14 C 4.766908 2.546908 1.562225 0.000000 15 C 5.817436 3.907606 2.545517 1.529244 0.000000 16 C 5.419756 2.953178 2.522612 1.500747 2.483390 17 C 7.220388 4.782973 4.829226 3.906629 4.667510 18 C 6.596100 4.326376 4.273899 3.671398 4.378238 19 C 10.123427 8.822062 8.920776 8.932418 9.355660 20 C 7.246162 5.265947 5.278648 4.934459 5.530293 21 C 8.403613 6.430217 6.586250 6.157830 6.777848 22 C 9.223127 7.470445 7.640196 7.356251 7.914015 23 C 9.035296 7.546529 7.626193 7.557726 8.022140 24 C 7.967506 6.582112 6.530307 6.601405 7.002719 25 C 7.010261 5.377986 5.264875 5.236493 5.691417 26 C 3.224784 2.504135 1.520380 2.537861 3.006457 27 C 3.540438 3.556300 2.531952 3.636956 3.693715 28 C 4.193022 4.688178 3.805758 4.791112 4.713059 29 C 4.559060 5.045684 4.346305 5.143154 5.162116 30 C 4.313335 4.367723 3.843781 4.434039 4.693392 31 C 3.660388 3.096819 2.556418 3.125683 3.644711 32 H 3.123687 4.446328 5.170541 6.571573 7.523102 33 H 1.082602 2.874088 3.512381 4.845918 5.839860 34 H 4.154968 2.579795 1.923220 2.556406 3.157983 35 H 4.936444 2.763764 2.167060 1.095059 2.152128 36 H 8.155050 5.745548 5.889130 4.942107 5.664608 37 H 8.812986 6.697395 6.927048 6.328429 7.007723 38 H 10.161655 8.396851 8.634008 8.292555 8.869659 39 H 8.060701 6.954451 6.829454 7.075931 7.385286 40 H 6.272652 4.756266 4.466388 4.601585 4.976248 41 H 3.783046 3.793682 2.725021 3.880229 3.838863 42 H 5.382815 6.089385 5.429732 6.197511 6.136345 43 H 5.002133 5.048820 4.691166 5.105979 5.409271 44 H 2.778369 1.093098 2.188232 2.836364 4.243588 45 H 3.325352 1.092370 2.181340 2.730329 4.160908 46 H 5.950028 4.192893 2.762797 2.162001 1.092317 47 H 6.794635 4.714857 3.505024 2.175185 1.092786 48 H 5.794786 4.232642 2.804929 2.170803 1.093224 16 17 18 19 20 16 C 0.000000 17 C 2.431613 0.000000 18 C 2.227991 1.375074 0.000000 19 C 7.739283 6.611746 5.698358 0.000000 20 C 3.590721 2.533543 1.463851 4.234542 0.000000 21 C 4.725522 3.009584 2.498839 3.716410 1.403450 22 C 5.979709 4.391731 3.769745 2.452279 2.426245 23 C 6.330096 5.211727 4.273179 1.425182 2.809362 24 C 5.536497 4.953968 3.761416 2.453667 2.425209 25 C 4.152315 3.779092 2.485809 3.719594 1.402552 26 C 3.863035 6.246484 5.765039 10.316931 6.775335 27 C 4.895211 7.270795 6.604760 10.623468 7.436146 28 C 6.151587 8.558773 7.958310 11.973366 8.820192 29 C 6.587752 8.989124 8.575938 12.978707 9.582369 30 C 5.865060 8.189395 7.954142 12.738945 9.087171 31 C 4.512508 6.821539 6.588136 11.472442 7.740952 32 H 6.686758 7.895654 6.911478 8.491376 6.918881 33 H 5.711826 7.650278 7.163071 11.067462 7.965256 34 H 2.547761 4.316554 3.288567 7.140238 3.870679 35 H 2.112161 4.240882 4.317232 9.789816 5.683095 36 H 3.491080 1.080385 2.216937 6.604479 2.936804 37 H 4.836493 2.698620 2.724029 4.582501 2.162035 38 H 6.871726 5.049089 4.644977 2.670690 3.410512 39 H 6.177444 5.900214 4.632715 2.673424 3.409033 40 H 3.765928 4.059265 2.686286 4.594812 2.149980 41 H 4.926740 7.195899 6.355215 9.902366 7.006890 42 H 7.655207 10.057050 9.656445 14.008374 10.658902 43 H 6.500202 8.728445 8.635690 13.602865 9.839644 44 H 3.378753 5.131662 4.947803 9.719905 6.023382 45 H 2.532824 3.918462 3.454574 7.949334 4.349250 46 H 2.770696 4.805459 4.237267 8.701947 5.163236 47 H 2.704969 4.481035 4.439392 9.549317 5.649551 48 H 3.436880 5.699885 5.430418 10.334937 6.574131 21 22 23 24 25 21 C 0.000000 22 C 1.383282 0.000000 23 C 2.413630 1.403715 0.000000 24 C 2.784029 2.422830 1.402342 0.000000 25 C 2.411357 2.786650 2.415332 1.384976 0.000000 26 C 8.097678 9.135648 9.057958 7.898741 6.677763 27 C 8.813071 9.726383 9.458477 8.190295 7.090107 28 C 10.195326 11.113225 10.829092 9.545738 8.467786 29 C 10.918114 11.932077 11.774218 10.548764 9.393587 30 C 10.358217 11.465267 11.464418 10.332632 9.094240 31 C 8.992828 10.119390 10.171919 9.086090 7.817109 32 H 7.907078 8.280281 7.740686 6.719588 6.264259 33 H 9.136748 10.044359 9.929228 8.861934 7.825148 34 H 5.254963 6.121522 5.903577 4.710246 3.521119 35 H 6.799146 8.066392 8.393126 7.520942 6.144306 36 H 2.892033 4.222439 5.276736 5.303654 4.313897 37 H 1.086148 2.132204 3.392203 3.870098 3.400714 38 H 2.147799 1.085011 2.156116 3.404645 3.871640 39 H 3.869032 3.404841 2.154830 1.085021 2.148156 40 H 3.393188 3.871098 3.398927 2.143705 1.084466 41 H 8.402194 9.204445 8.806619 7.485113 6.483125 42 H 11.998772 13.004183 12.821814 11.579036 10.444368 43 H 11.060340 12.217599 12.301389 11.219593 9.951574 44 H 7.098425 8.215151 8.418601 7.535146 6.302820 45 H 5.432247 6.485130 6.653980 5.802437 4.600185 46 H 6.467633 7.480238 7.429777 6.328277 5.097343 47 H 6.771748 7.956077 8.199775 7.304455 5.994833 48 H 7.844515 8.967130 9.022075 7.945304 6.657048 26 27 28 29 30 26 C 0.000000 27 C 1.395630 0.000000 28 C 2.409603 1.387137 0.000000 29 C 2.826705 2.430575 1.387340 0.000000 30 C 2.445377 2.789122 2.385026 1.390811 0.000000 31 C 1.396174 2.381582 2.724770 2.394729 1.385339 32 H 5.608070 5.542716 6.368605 7.171563 7.223785 33 H 3.018783 3.404648 3.779917 3.841444 3.493349 34 H 3.191795 3.605335 4.991866 5.874306 5.632982 35 H 2.748526 4.034878 4.993675 5.045719 4.087880 36 H 7.298072 8.345363 9.626316 10.022458 9.176040 37 H 8.435812 9.282403 10.645900 11.256135 10.577762 38 H 10.140816 10.774677 12.161664 12.949982 12.437650 39 H 8.090274 8.201380 9.510528 10.607814 10.530458 40 H 5.798374 6.097894 7.463788 8.445062 8.238233 41 H 2.146820 1.082667 2.149650 3.406860 3.871639 42 H 3.910308 3.405285 2.146701 1.083867 2.165289 43 H 3.411761 3.872766 3.383493 2.165791 1.084237 44 H 2.716746 3.946878 4.869764 4.920105 3.998219 45 H 3.454697 4.476605 5.691410 6.106059 5.404267 46 H 3.339019 3.699346 4.812035 5.524227 5.289850 47 H 4.012939 4.750892 5.689423 6.021495 5.457615 48 H 2.666643 3.201673 3.975455 4.310043 3.922842 31 32 33 34 35 31 C 0.000000 32 H 6.494794 0.000000 33 H 3.057466 4.157125 0.000000 34 H 4.431653 4.728143 4.753293 0.000000 35 H 2.810082 7.110988 4.815902 3.548473 0.000000 36 H 7.812852 8.715928 8.591572 5.357196 5.182374 37 H 9.196577 8.572770 9.470722 5.833066 6.822116 38 H 11.078789 9.172811 10.979460 7.173170 8.942800 39 H 9.355729 6.528608 8.994251 4.932738 8.055115 40 H 7.012457 5.661676 7.068964 2.611423 5.590269 41 H 3.369446 5.146817 3.934850 3.162817 4.521462 42 H 3.389591 7.947778 4.600646 6.927538 6.055281 43 H 2.135159 8.033908 4.066222 6.553516 4.557660 44 H 2.774846 5.166030 2.757365 3.591665 2.609331 45 H 4.087001 4.579080 3.826222 2.493818 3.044272 46 H 4.281498 7.247370 6.125650 2.728772 3.058668 47 H 4.451330 8.489439 6.791372 3.990534 2.520104 48 H 3.107466 7.778413 5.649616 3.798984 2.475573 36 37 38 39 40 36 H 0.000000 37 H 2.214528 0.000000 38 H 4.667640 2.458836 0.000000 39 H 6.329096 4.955073 4.298699 0.000000 40 H 4.801378 4.296955 4.956096 2.475394 0.000000 41 H 8.273982 8.979503 10.274268 7.392403 5.440388 42 H 11.085500 12.339116 14.026103 11.600453 9.479987 43 H 9.662623 11.195848 13.156943 11.471919 9.143551 44 H 6.024965 7.223535 9.085307 7.971614 5.750658 45 H 4.831137 5.669599 7.377151 6.288477 4.146578 46 H 5.815684 6.848182 8.477926 6.606208 4.297892 47 H 5.368177 6.879099 8.844867 7.783001 5.423773 48 H 6.693690 8.081875 9.936405 8.249831 5.865566 41 42 43 44 45 41 H 0.000000 42 H 4.290312 0.000000 43 H 4.955334 2.526867 0.000000 44 H 4.434116 5.914369 4.477400 0.000000 45 H 4.555189 7.160383 6.049802 1.774430 0.000000 46 H 3.532225 6.491553 6.126494 4.763330 4.370217 47 H 4.915664 6.948034 6.042523 4.945631 4.822153 48 H 3.547056 5.218397 4.630111 4.437783 4.725137 46 47 48 46 H 0.000000 47 H 1.775189 0.000000 48 H 1.770714 1.770908 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370827 0.0736281 0.0647853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.7821256576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3128.7774793398 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.078428 -0.001212 0.006982 Rot= 0.999998 0.000181 -0.000860 0.001883 Ang= 0.24 deg. B after Tr= 0.148302 -0.062565 0.110516 Rot= 0.999989 0.003329 0.000903 -0.003056 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27402245 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055986 0.000027315 -0.000012900 2 9 -0.000064836 -0.000033603 0.000025472 3 9 0.000010931 -0.000002313 0.000006338 4 8 0.000157454 0.000046218 0.000022916 5 7 0.000094141 -0.000314216 0.000000858 6 7 0.000034712 0.000011635 -0.000028751 7 7 -0.000039676 0.000032726 -0.000031361 8 7 -0.000048160 -0.000039455 -0.000023029 9 7 -0.000047739 -0.000001359 0.000056453 10 6 0.000022040 -0.000035002 0.000072505 11 6 -0.000079802 0.000222874 0.000051645 12 6 0.000045302 0.000053744 -0.000002419 13 6 -0.000123209 0.000084860 0.000060972 14 6 -0.000004308 0.000074685 0.000017090 15 6 -0.000025166 -0.000023025 -0.000041661 16 6 0.000049996 -0.000054635 0.000012568 17 6 -0.000041270 -0.000020958 -0.000001294 18 6 0.000037778 -0.000002225 0.000042928 19 6 0.000097365 -0.000000435 -0.000118719 20 6 -0.000001016 -0.000009298 0.000022467 21 6 -0.000034327 -0.000002496 0.000009304 22 6 -0.000008318 0.000026650 -0.000015283 23 6 -0.000046265 0.000003207 0.000042782 24 6 0.000033942 -0.000001965 0.000004940 25 6 -0.000027818 0.000001434 -0.000025261 26 6 0.000021812 -0.000006190 0.000006848 27 6 0.000008803 -0.000015124 -0.000001094 28 6 -0.000005059 -0.000001560 0.000013847 29 6 -0.000000235 0.000001637 -0.000002146 30 6 -0.000018854 0.000001198 -0.000003228 31 6 0.000044323 -0.000014549 -0.000018053 32 1 -0.000006367 -0.000008805 -0.000006105 33 1 -0.000013271 -0.000058111 -0.000040811 34 1 -0.000030805 -0.000089716 -0.000053961 35 1 -0.000004726 0.000018984 -0.000021591 36 1 0.000033867 0.000022417 0.000016250 37 1 0.000000261 -0.000010735 -0.000001369 38 1 -0.000006232 0.000007171 -0.000001827 39 1 -0.000010621 0.000000465 -0.000009885 40 1 0.000023333 0.000069485 -0.000003350 41 1 -0.000000036 -0.000008410 0.000001211 42 1 0.000002312 -0.000004424 0.000004706 43 1 0.000004908 -0.000007259 0.000005089 44 1 0.000030298 0.000035931 -0.000037766 45 1 -0.000023492 0.000033268 -0.000008356 46 1 0.000003598 0.000001074 0.000000459 47 1 0.000011461 0.000005687 0.000006635 48 1 -0.000001040 -0.000016797 0.000005937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314216 RMS 0.000049050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160627 RMS 0.000039003 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 14 13 16 12 ITU= 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01686 0.00029 0.00165 0.00266 0.00387 Eigenvalues --- 0.00844 0.01141 0.01315 0.01353 0.01504 Eigenvalues --- 0.01741 0.01756 0.01810 0.01818 0.01936 Eigenvalues --- 0.02027 0.02054 0.02069 0.02128 0.02146 Eigenvalues --- 0.02172 0.02177 0.02186 0.02190 0.02207 Eigenvalues --- 0.02210 0.02221 0.02230 0.02238 0.02246 Eigenvalues --- 0.02254 0.02260 0.02300 0.02423 0.02481 Eigenvalues --- 0.02693 0.03131 0.03642 0.04363 0.04809 Eigenvalues --- 0.05113 0.05390 0.05572 0.05670 0.05788 Eigenvalues --- 0.06517 0.06884 0.08868 0.09403 0.12403 Eigenvalues --- 0.15456 0.15931 0.15982 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16024 0.16076 0.16557 0.17086 Eigenvalues --- 0.19091 0.19977 0.20066 0.20747 0.22108 Eigenvalues --- 0.22436 0.22998 0.23088 0.23511 0.23618 Eigenvalues --- 0.23815 0.24028 0.24122 0.24315 0.24754 Eigenvalues --- 0.25000 0.25030 0.25298 0.25397 0.26508 Eigenvalues --- 0.27283 0.28113 0.29811 0.29991 0.30202 Eigenvalues --- 0.30831 0.33581 0.33778 0.34426 0.34500 Eigenvalues --- 0.34545 0.34559 0.34681 0.35248 0.35391 Eigenvalues --- 0.35397 0.35482 0.35512 0.35535 0.35591 Eigenvalues --- 0.35677 0.35880 0.35969 0.37136 0.37661 Eigenvalues --- 0.38680 0.41531 0.41702 0.42290 0.42840 Eigenvalues --- 0.43541 0.44583 0.45128 0.45550 0.46330 Eigenvalues --- 0.46468 0.46727 0.46867 0.47175 0.47698 Eigenvalues --- 0.47833 0.48294 0.48842 0.50336 0.50806 Eigenvalues --- 0.52636 0.53126 0.55138 0.56647 0.57361 Eigenvalues --- 0.61272 0.63893 1.22392 RFO step: Lambda=-1.68637327D-02 EMin=-1.68633185D-02 I= 1 Eig= -1.69D-02 Dot1= 4.75D-05 I= 1 Stepn= 5.69D-01 RXN= 5.69D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.75D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.69D-01 in eigenvector direction(s). Step.Grad= 2.96D-06. Quartic linear search produced a step of -0.93501. Maximum step size ( 0.228) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13033948 RMS(Int)= 0.00440967 Iteration 2 RMS(Cart)= 0.00710991 RMS(Int)= 0.00033782 Iteration 3 RMS(Cart)= 0.00007615 RMS(Int)= 0.00033293 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00005 -0.00002 -0.00158 -0.00161 3.29961 R2 3.23840 0.00006 -0.00004 0.00947 0.00941 3.24780 R3 2.57190 0.00006 -0.00002 -0.00788 -0.00790 2.56400 R4 2.53763 0.00001 0.00000 -0.00163 -0.00163 2.53599 R5 2.65614 0.00012 0.00002 0.00344 0.00346 2.65960 R6 1.83645 -0.00002 -0.00000 0.00289 0.00289 1.83934 R7 2.56818 0.00000 0.00004 0.00733 0.00745 2.57563 R8 2.55471 0.00004 -0.00001 -0.00316 -0.00277 2.55194 R9 2.72693 -0.00006 0.00002 -0.00612 -0.00610 2.72083 R10 2.50540 -0.00001 -0.00002 -0.00078 -0.00116 2.50424 R11 2.56750 0.00008 -0.00000 0.00331 0.00301 2.57051 R12 2.49434 -0.00001 0.00000 0.00332 0.00352 2.49786 R13 2.46644 -0.00010 0.00001 0.00186 0.00189 2.46833 R14 2.60516 -0.00006 0.00001 -0.00019 -0.00016 2.60500 R15 2.20826 0.00000 -0.00000 0.00079 0.00079 2.20905 R16 2.04297 -0.00001 0.00000 -0.00214 -0.00214 2.04083 R17 2.04582 0.00001 -0.00001 -0.00102 -0.00103 2.04479 R18 2.93159 -0.00004 -0.00010 -0.01329 -0.01339 2.91821 R19 2.06566 0.00001 0.00007 0.02335 0.02342 2.08908 R20 2.06428 -0.00002 0.00002 0.00121 0.00123 2.06551 R21 2.95218 0.00001 0.00001 0.02192 0.02192 2.97410 R22 2.87310 -0.00007 -0.00010 -0.00997 -0.01007 2.86303 R23 2.88985 0.00004 -0.00001 0.00910 0.00910 2.89895 R24 2.83600 -0.00001 -0.00002 0.01016 0.01015 2.84615 R25 2.06936 0.00002 -0.00002 -0.01846 -0.01848 2.05088 R26 2.06418 0.00000 -0.00001 0.00111 0.00111 2.06529 R27 2.06507 -0.00001 0.00001 -0.00017 -0.00017 2.06490 R28 2.06589 -0.00001 0.00000 0.00235 0.00235 2.06825 R29 2.59851 0.00002 0.00001 0.00019 0.00019 2.59870 R30 2.04163 -0.00001 -0.00001 -0.00178 -0.00179 2.03984 R31 2.76628 -0.00007 -0.00000 -0.00162 -0.00162 2.76465 R32 2.69320 -0.00000 -0.00000 0.00042 0.00042 2.69362 R33 2.65214 -0.00002 0.00003 0.00320 0.00322 2.65535 R34 2.65044 -0.00001 -0.00003 -0.00020 -0.00022 2.65022 R35 2.61402 -0.00001 -0.00001 -0.00403 -0.00407 2.60996 R36 2.05252 -0.00000 -0.00001 0.00042 0.00042 2.05294 R37 2.65264 0.00004 0.00001 0.00072 0.00072 2.65336 R38 2.05037 -0.00000 0.00000 -0.00003 -0.00003 2.05035 R39 2.65004 -0.00001 0.00000 0.00190 0.00191 2.65196 R40 2.61722 -0.00002 -0.00000 -0.00110 -0.00108 2.61614 R41 2.05039 -0.00001 0.00000 0.00044 0.00045 2.05084 R42 2.04934 0.00002 0.00001 -0.00147 -0.00146 2.04788 R43 2.63736 -0.00001 -0.00002 0.00049 0.00046 2.63782 R44 2.63839 -0.00003 -0.00005 -0.00711 -0.00714 2.63125 R45 2.62131 -0.00002 -0.00001 -0.00046 -0.00050 2.62081 R46 2.04594 0.00000 0.00002 0.00177 0.00179 2.04773 R47 2.62169 0.00001 0.00001 0.00254 0.00253 2.62422 R48 2.62825 0.00002 0.00002 0.00176 0.00179 2.63004 R49 2.04821 -0.00001 -0.00000 -0.00081 -0.00082 2.04740 R50 2.61791 -0.00001 -0.00001 -0.00174 -0.00171 2.61620 R51 2.04891 -0.00001 -0.00000 -0.00121 -0.00121 2.04770 A1 1.55815 -0.00003 0.00001 0.00715 0.00712 1.56526 A2 1.85986 0.00005 0.00006 -0.04160 -0.04153 1.81833 A3 1.91401 0.00003 0.00002 -0.00063 -0.00077 1.91324 A4 2.09239 0.00012 -0.00010 -0.00111 -0.00257 2.08982 A5 2.27063 -0.00014 0.00009 0.01012 0.00886 2.27949 A6 1.77314 -0.00001 -0.00000 -0.00057 -0.00039 1.77274 A7 1.77885 0.00001 0.00004 -0.00157 -0.00106 1.77779 A8 1.95833 0.00004 -0.00002 0.02447 0.02451 1.98283 A9 2.02569 -0.00001 -0.00002 0.00107 0.00080 2.02649 A10 2.11304 -0.00000 0.00001 -0.00134 -0.00137 2.11167 A11 2.14443 0.00001 0.00001 0.00008 0.00006 2.14449 A12 1.93292 -0.00002 -0.00004 0.00222 0.00154 1.93446 A13 2.14064 -0.00002 0.00005 -0.01262 -0.01450 2.12614 A14 2.20957 0.00004 -0.00001 0.01135 0.00929 2.21886 A15 1.95264 0.00004 0.00004 -0.01940 -0.02055 1.93209 A16 1.91118 -0.00005 0.00002 -0.03818 -0.03964 1.87154 A17 1.85509 -0.00000 0.00000 0.02094 0.02071 1.87580 A18 1.92832 0.00003 -0.00005 -0.02867 -0.03012 1.89820 A19 1.91959 -0.00003 -0.00004 0.06157 0.06152 1.98112 A20 1.89487 0.00001 0.00003 0.00634 0.00696 1.90184 A21 1.92050 -0.00003 0.00009 0.03220 0.03232 1.95282 A22 1.92545 0.00005 0.00002 -0.03870 -0.03873 1.88672 A23 1.86095 -0.00004 -0.00006 -0.00592 -0.00543 1.85552 A24 1.91586 -0.00001 -0.00009 0.01478 0.01504 1.93090 A25 1.90616 0.00007 -0.00010 -0.04129 -0.04152 1.86465 A26 1.93422 -0.00003 0.00015 0.03847 0.03879 1.97301 A27 1.93468 0.00002 0.00003 -0.01327 -0.01385 1.92082 A28 1.93512 -0.00008 -0.00001 0.01454 0.01457 1.94969 A29 1.88470 0.00003 0.00003 -0.02904 -0.02933 1.85536 A30 1.92137 0.00004 -0.00003 0.03172 0.03168 1.95306 A31 1.90352 -0.00002 -0.00002 -0.01316 -0.01382 1.88970 A32 1.88308 0.00001 -0.00001 0.00805 0.00827 1.89135 A33 1.91982 -0.00001 -0.00000 -0.00254 -0.00255 1.91728 A34 1.93760 -0.00001 0.00001 -0.00457 -0.00457 1.93303 A35 1.93105 0.00002 -0.00001 0.01366 0.01365 1.94470 A36 1.89653 0.00000 0.00000 0.00024 0.00022 1.89675 A37 1.88897 -0.00001 0.00001 -0.00517 -0.00516 1.88381 A38 1.88868 -0.00000 -0.00000 -0.00184 -0.00183 1.88685 A39 1.98490 0.00000 0.00000 -0.01821 -0.01848 1.96643 A40 2.12449 0.00009 -0.00008 0.01355 0.01313 2.13762 A41 2.17361 -0.00010 0.00008 0.00382 0.00356 2.17716 A42 1.93368 -0.00003 -0.00001 0.00153 0.00148 1.93516 A43 2.10366 0.00004 -0.00002 0.00760 0.00756 2.11122 A44 2.24582 -0.00002 0.00003 -0.00923 -0.00922 2.23659 A45 1.98968 0.00001 0.00001 -0.01460 -0.01504 1.97464 A46 2.08859 -0.00016 0.00001 -0.00943 -0.00988 2.07871 A47 2.20491 0.00015 -0.00002 0.02413 0.02357 2.22849 A48 2.11624 0.00009 0.00003 -0.00271 -0.00268 2.11355 A49 2.09893 -0.00015 -0.00001 0.00338 0.00337 2.10230 A50 2.06802 0.00005 -0.00001 -0.00068 -0.00068 2.06734 A51 2.11298 -0.00005 0.00001 0.00025 0.00023 2.11321 A52 2.09464 0.00003 0.00001 -0.00309 -0.00308 2.09156 A53 2.07554 0.00002 -0.00003 0.00290 0.00288 2.07841 A54 2.09439 0.00001 -0.00001 0.00061 0.00050 2.09490 A55 2.10266 -0.00001 0.00000 -0.00146 -0.00152 2.10115 A56 2.08612 0.00000 0.00001 0.00092 0.00086 2.08699 A57 2.09774 0.00002 0.00000 -0.01090 -0.01093 2.08680 A58 2.10140 -0.00004 0.00000 0.01111 0.01108 2.11248 A59 2.08405 0.00001 -0.00001 -0.00020 -0.00022 2.08384 A60 2.09645 -0.00002 0.00001 -0.00056 -0.00051 2.09593 A61 2.08602 0.00002 -0.00001 0.00486 0.00482 2.09085 A62 2.10071 -0.00000 -0.00000 -0.00430 -0.00433 2.09638 A63 2.11047 -0.00000 0.00000 0.00062 0.00052 2.11099 A64 2.07859 0.00000 0.00001 0.00242 0.00226 2.08085 A65 2.09412 0.00000 -0.00001 -0.00297 -0.00315 2.09097 A66 2.10246 -0.00001 -0.00004 0.00532 0.00524 2.10769 A67 2.13617 -0.00002 -0.00000 -0.00867 -0.00872 2.12745 A68 2.04365 0.00004 0.00004 0.00397 0.00399 2.04764 A69 2.09390 -0.00002 -0.00001 -0.00390 -0.00394 2.08995 A70 2.08597 0.00001 -0.00000 0.00420 0.00421 2.09018 A71 2.10321 0.00001 0.00001 -0.00025 -0.00022 2.10299 A72 2.07304 -0.00001 0.00001 -0.00167 -0.00165 2.07139 A73 2.07493 0.00001 0.00001 0.00152 0.00155 2.07648 A74 2.13521 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D26 -0.00444 -0.00002 0.00002 0.03114 0.03124 0.02680 D27 -3.12565 -0.00006 0.00000 0.07744 0.07714 -3.04851 D28 0.00910 0.00004 0.00003 -0.04073 -0.04075 -0.03164 D29 -3.13450 0.00005 0.00004 0.01392 0.01279 -3.12171 D30 0.87605 -0.00002 -0.00008 0.06321 0.06270 0.93875 D31 2.99825 0.00001 -0.00006 0.04543 0.04538 3.04363 D32 -1.16106 0.00001 0.00000 0.07600 0.07582 -1.08524 D33 3.01023 -0.00003 -0.00007 -0.01963 -0.01955 2.99068 D34 -1.15075 -0.00000 -0.00005 -0.03741 -0.03687 -1.18763 D35 0.97312 -0.00001 0.00002 -0.00685 -0.00643 0.96668 D36 -1.18137 -0.00002 -0.00008 0.00943 0.00894 -1.17243 D37 0.94083 0.00001 -0.00006 -0.00835 -0.00838 0.93245 D38 3.06470 0.00000 0.00000 0.02221 0.02206 3.08676 D39 -1.00933 0.00003 0.00004 -0.03038 -0.03015 -1.03948 D40 1.13018 0.00004 0.00002 0.01098 0.01100 1.14118 D41 -3.09347 0.00002 0.00003 0.01149 0.01134 -3.08213 D42 -3.12856 0.00004 -0.00002 -0.05516 -0.05472 3.09990 D43 -0.98905 0.00006 -0.00004 -0.01380 -0.01358 -1.00263 D44 1.07048 0.00004 -0.00004 -0.01329 -0.01323 1.05725 D45 1.04763 -0.00001 0.00007 -0.03808 -0.03810 1.00953 D46 -3.09604 0.00000 0.00005 0.00329 0.00305 -3.09300 D47 -1.03651 -0.00002 0.00005 0.00379 0.00340 -1.03312 D48 -0.04688 -0.00002 0.00013 -0.08422 -0.08428 -0.13115 D49 -3.14140 -0.00003 0.00020 -0.10030 -0.10026 3.04152 D50 2.02768 -0.00004 0.00014 -0.07138 -0.07090 1.95678 D51 -1.06684 -0.00006 0.00021 -0.08746 -0.08688 -1.15373 D52 -2.14277 -0.00003 0.00006 -0.05551 -0.05563 -2.19840 D53 1.04589 -0.00005 0.00013 -0.07159 -0.07162 0.97428 D54 1.00858 -0.00003 -0.00002 0.03177 0.03165 1.04023 D55 3.10832 -0.00004 -0.00002 0.02744 0.02734 3.13566 D56 -1.07756 -0.00003 -0.00002 0.03118 0.03107 -1.04649 D57 -1.13890 0.00003 -0.00001 0.00043 0.00040 -1.13850 D58 0.96084 0.00002 -0.00001 -0.00390 -0.00391 0.95693 D59 3.05815 0.00002 -0.00002 -0.00016 -0.00018 3.05797 D60 3.08138 0.00000 0.00002 -0.02013 -0.02002 3.06136 D61 -1.10206 -0.00000 0.00003 -0.02446 -0.02433 -1.12639 D62 0.99525 0.00000 0.00002 -0.02072 -0.02060 0.97464 D63 2.42622 0.00001 0.00014 -0.00873 -0.00860 2.41762 D64 -0.73732 0.00005 0.00015 -0.05893 -0.05917 -0.79648 D65 -1.70975 0.00001 0.00016 0.00633 0.00681 -1.70294 D66 1.40990 0.00006 0.00017 -0.04387 -0.04376 1.36614 D67 0.36571 0.00002 0.00011 0.01334 0.01371 0.37941 D68 -2.79783 0.00006 0.00013 -0.03686 -0.03686 -2.83469 D69 -0.00956 -0.00004 -0.00006 0.03163 0.03113 0.02156 D70 3.13420 -0.00005 -0.00007 -0.02727 -0.02794 3.10626 D71 3.12432 0.00002 0.00002 0.01672 0.01671 3.14103 D72 -0.01510 0.00001 0.00001 -0.04218 -0.04235 -0.05746 D73 3.06037 0.00005 0.00015 0.07826 0.07829 3.13866 D74 -0.08085 0.00007 0.00017 0.07960 0.07966 -0.00119 D75 -0.08351 0.00006 0.00016 0.14018 0.14046 0.05695 D76 3.05846 0.00008 0.00018 0.14152 0.14182 -3.08290 D77 3.13765 0.00001 0.00002 0.02166 0.02170 -3.12384 D78 -0.01223 0.00001 0.00003 0.03040 0.03042 0.01818 D79 -0.00431 -0.00001 -0.00000 0.02035 0.02036 0.01605 D80 3.12899 -0.00000 0.00001 0.02909 0.02908 -3.12512 D81 -3.13924 -0.00001 -0.00002 -0.01396 -0.01399 3.12996 D82 -0.00027 0.00002 -0.00000 0.01838 0.01841 0.01814 D83 0.00271 0.00001 0.00000 -0.01266 -0.01266 -0.00994 D84 -3.14150 0.00004 0.00002 0.01967 0.01974 -3.12176 D85 0.00247 -0.00000 0.00000 -0.02199 -0.02201 -0.01954 D86 3.14031 0.00000 0.00000 0.00101 0.00097 3.14128 D87 -3.13092 -0.00001 -0.00001 -0.03062 -0.03064 3.12162 D88 0.00692 -0.00000 -0.00001 -0.00762 -0.00766 -0.00074 D89 -3.14127 0.00001 -0.00000 0.02868 0.02862 -3.11265 D90 0.00102 0.00001 -0.00000 0.01555 0.01556 0.01657 D91 0.00404 0.00000 -0.00000 0.00590 0.00583 0.00987 D92 -3.13686 0.00001 -0.00000 -0.00723 -0.00723 3.13909 D93 3.13970 -0.00000 0.00000 -0.02116 -0.02124 3.11846 D94 -0.00193 -0.00001 -0.00001 -0.01332 -0.01336 -0.01529 D95 -0.00259 -0.00001 0.00000 -0.00801 -0.00799 -0.01058 D96 3.13897 -0.00001 -0.00001 -0.00017 -0.00011 3.13886 D97 0.00070 -0.00000 -0.00000 0.00677 0.00676 0.00746 D98 -3.13825 -0.00003 -0.00002 -0.02586 -0.02583 3.11911 D99 -3.14086 0.00000 0.00001 -0.00114 -0.00115 3.14118 D100 0.00338 -0.00003 -0.00001 -0.03377 -0.03374 -0.03036 D101 -3.09662 0.00000 0.00001 0.00738 0.00733 -3.08929 D102 0.02875 -0.00001 0.00004 0.01121 0.01120 0.03995 D103 0.00033 0.00002 -0.00005 0.02229 0.02226 0.02259 D104 3.12570 0.00001 -0.00003 0.02612 0.02614 -3.13134 D105 -0.03330 -0.00002 0.00006 -0.03521 -0.03516 -0.06846 D106 3.09404 0.00001 -0.00002 -0.00051 -0.00061 3.09343 D107 -3.12932 -0.00004 0.00013 -0.05083 -0.05066 3.10320 D108 -0.00198 -0.00001 0.00004 -0.01613 -0.01612 -0.01809 D109 3.14112 -0.00001 0.00002 -0.00859 -0.00856 3.13256 D110 0.00178 -0.00001 0.00002 -0.01543 -0.01540 -0.01361 D111 0.01591 -0.00000 -0.00001 -0.01250 -0.01251 0.00340 D112 -3.12343 -0.00000 -0.00000 -0.01934 -0.01934 3.14042 D113 -3.14159 -0.00000 0.00002 -0.00602 -0.00599 3.13560 D114 -0.00186 0.00000 -0.00000 -0.00026 -0.00026 -0.00211 D115 -0.00226 -0.00000 0.00002 0.00081 0.00086 -0.00140 D116 3.13748 0.00000 -0.00001 0.00658 0.00659 -3.13911 D117 0.00062 0.00001 -0.00003 0.00585 0.00584 0.00646 D118 3.14062 0.00001 -0.00004 0.01494 0.01490 -3.12767 D119 -3.13909 0.00000 0.00000 -0.00001 0.00002 -3.13907 D120 0.00091 0.00001 -0.00001 0.00909 0.00908 0.00999 D121 3.12909 0.00003 -0.00009 0.03613 0.03605 -3.11804 D122 0.00151 -0.00000 -0.00001 0.00205 0.00201 0.00352 D123 -0.01095 0.00002 -0.00007 0.02726 0.02721 0.01626 D124 -3.13853 -0.00001 0.00001 -0.00682 -0.00683 3.13783 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.578630 0.000006 NO RMS Displacement 0.130680 0.000004 NO Predicted change in Energy=-2.797132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.019438 7.975110 6.742024 2 9 0 -2.087251 10.690238 2.842513 3 9 0 2.407018 9.633091 0.000173 4 8 0 1.029086 8.317309 4.391430 5 7 0 1.228472 11.098603 4.949352 6 7 0 2.256760 10.803266 5.793787 7 7 0 2.894944 12.353564 4.250319 8 7 0 -0.538108 7.400849 6.580654 9 7 0 3.887984 4.335606 11.915072 10 6 0 3.220852 11.579425 5.320267 11 6 0 1.630805 12.022927 4.050793 12 6 0 -0.028881 10.410779 5.087150 13 6 0 -0.072810 9.165640 4.174789 14 6 0 -1.385900 8.336647 4.430708 15 6 0 -1.444662 7.136564 3.476939 16 6 0 -1.506913 7.915518 5.871677 17 6 0 -2.256419 7.246627 8.098828 18 6 0 -0.930733 6.991423 7.837036 19 6 0 2.951972 4.768707 11.364786 20 6 0 0.065712 6.419455 8.742737 21 6 0 -0.287644 5.991780 10.033739 22 6 0 0.657393 5.471087 10.895891 23 6 0 1.991944 5.340138 10.479580 24 6 0 2.356057 5.760978 9.191279 25 6 0 1.401977 6.288106 8.337795 26 6 0 0.046469 9.662336 2.748448 27 6 0 1.184677 9.386094 1.989079 28 6 0 1.299012 9.903438 0.707402 29 6 0 0.306693 10.684998 0.130428 30 6 0 -0.840057 10.951248 0.872767 31 6 0 -0.945902 10.437215 2.153867 32 1 0 4.193025 11.607657 5.789737 33 1 0 0.990199 12.349011 3.242005 34 1 0 0.894830 7.977685 5.293661 35 1 0 -2.214113 8.997912 4.196985 36 1 0 -2.812522 7.028432 8.997898 37 1 0 -1.319339 6.068838 10.365197 38 1 0 0.372182 5.144507 11.890486 39 1 0 3.386240 5.665138 8.863682 40 1 0 1.692095 6.630987 7.351563 41 1 0 1.977385 8.778623 2.409572 42 1 0 0.431065 11.069672 -0.874754 43 1 0 -1.653317 11.544023 0.471006 44 1 0 -0.822326 11.112141 4.769898 45 1 0 -0.162093 10.179563 6.147098 46 1 0 -0.574973 6.493864 3.635095 47 1 0 -2.349793 6.549114 3.649062 48 1 0 -1.441014 7.457076 2.430458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842218 0.000000 3 F 8.811804 5.421707 0.000000 4 O 4.693926 4.212064 4.786765 0.000000 5 N 5.569078 3.949627 5.294437 2.843699 0.000000 6 N 6.061014 5.252926 5.912517 3.107052 1.362964 7 N 7.769129 5.437908 5.069792 4.448898 2.200159 8 N 2.552022 5.214750 7.547145 2.844063 4.410820 9 N 9.365836 12.585551 13.123315 8.979557 10.066399 10 C 7.345318 5.925021 5.723106 4.038314 2.082869 11 C 6.726984 4.130369 4.766692 3.769576 1.350427 12 C 4.196967 3.058329 5.693482 2.446617 1.439801 13 C 4.085422 2.856104 4.878061 1.407399 2.455530 14 C 2.853303 2.924662 5.974666 2.415382 3.838272 15 C 3.720734 3.666608 5.758124 2.889616 5.001140 16 C 1.746078 4.148698 7.262470 2.963757 4.297098 17 C 1.718663 6.286169 9.645261 5.068106 6.074651 18 C 2.555266 6.321711 8.918263 4.179840 5.465329 19 C 8.204187 11.536353 12.373909 8.057156 9.175829 20 C 3.992627 7.595228 9.604249 4.843946 6.134836 21 C 4.715049 8.776550 11.008760 6.243198 7.364051 22 C 6.086364 9.981458 11.794072 7.109652 8.207095 23 C 6.784272 10.177828 11.332242 6.845160 8.020364 24 C 6.308500 9.184085 9.973579 5.597699 6.910545 25 C 4.994134 7.858218 9.039633 4.453146 5.886640 26 C 5.309913 2.370273 3.622990 2.339662 2.881661 27 C 6.500457 3.624176 2.347525 2.633970 3.420207 28 C 7.667081 4.079771 1.341990 4.020041 4.407668 29 C 7.881615 3.617513 2.352624 4.927874 4.923694 30 C 6.932192 2.345958 3.611434 4.776224 4.573737 31 C 5.604703 1.356809 4.065352 3.660773 3.602786 32 H 8.131535 6.997832 6.372424 4.774113 3.123132 33 H 6.889001 3.518781 4.460165 4.192530 2.129631 34 H 4.173638 4.717931 5.748747 0.973339 3.157529 35 H 2.858653 2.171326 6.274674 3.319543 4.102481 36 H 2.455194 7.198861 10.723194 6.135039 7.020445 37 H 4.433011 8.862155 11.576845 6.801221 7.818008 38 H 6.783955 10.893564 12.871188 8.169090 9.184979 39 H 7.132329 9.563745 9.760395 5.708873 7.035658 40 H 4.937281 7.147902 7.972871 3.470684 5.093639 41 H 6.662133 4.512535 2.592277 2.244959 3.520462 42 H 8.916142 4.505992 2.594929 5.972087 5.878512 43 H 7.343643 2.557595 4.512168 5.742533 5.344032 44 H 4.307848 2.343683 5.946976 3.373729 2.058679 45 H 3.657591 3.858407 6.684582 2.822988 2.052535 46 H 4.221671 4.530422 5.653289 2.543620 5.116963 47 H 3.471066 4.227098 6.741851 3.885157 5.932333 48 H 4.620539 3.322762 5.044668 3.269068 5.170271 6 7 8 9 10 6 N 0.000000 7 N 2.278814 0.000000 8 N 4.472906 6.461090 0.000000 9 N 9.053267 11.136526 7.579051 0.000000 10 C 1.325185 1.360256 5.760108 9.818830 0.000000 11 C 2.217525 1.321808 5.698068 11.226603 2.082428 12 C 2.424363 3.608802 3.398462 9.943343 3.461335 13 C 3.275648 4.356160 3.019797 9.946310 4.241071 14 C 4.605558 5.873141 2.493338 9.991890 5.703427 15 C 5.702019 6.829890 3.244184 10.367476 6.701037 16 C 4.744512 6.457662 1.306183 8.856822 6.006665 17 C 6.191258 8.211477 2.298093 7.796886 7.516251 18 C 5.372628 7.500194 1.378507 6.848632 6.679786 19 C 8.242285 10.399469 6.480490 1.168977 9.110125 20 C 5.719686 7.962413 2.449967 5.386640 6.949352 21 C 6.899390 9.167830 3.737915 4.870132 8.108522 22 C 7.551263 9.825414 4.875908 3.572780 8.658562 23 C 7.202261 9.423760 5.084223 2.581605 8.188860 24 C 6.080911 8.256251 4.228562 3.434753 7.041798 25 C 5.252552 7.464998 2.844235 4.773824 6.357030 26 C 3.932073 4.196681 4.487967 11.276447 4.512892 27 C 4.199231 4.104156 5.290722 11.460393 4.478116 28 C 5.253408 4.593733 6.643271 12.779491 5.270762 29 C 5.990858 5.143603 7.287299 13.857065 6.018866 30 C 5.816238 5.227292 6.728780 13.713263 6.055233 31 C 4.862104 4.776987 5.383516 12.485079 5.356545 32 H 2.096707 2.147371 6.380156 9.512912 1.079962 33 H 3.241157 2.155173 6.161705 12.158697 3.144400 34 H 3.176301 4.923143 2.010573 8.128148 4.287612 35 H 5.079152 6.112750 3.322872 10.887678 6.120851 36 H 7.086136 9.136285 3.339869 7.788323 8.404648 37 H 7.490066 9.728807 4.087462 5.702843 8.742495 38 H 8.528946 10.803100 5.840721 3.607740 9.627609 39 H 6.091005 8.139996 4.860599 3.366063 6.896516 40 H 4.489257 6.619097 2.482095 5.560244 5.563299 41 H 3.953498 4.124375 5.062004 10.665145 4.226446 42 H 6.919074 5.829705 8.365564 14.861950 6.813300 43 H 6.646008 5.968688 7.465747 14.616221 6.875617 44 H 3.259528 3.953376 4.139240 10.916133 4.107134 45 H 2.522832 4.203513 2.837359 9.155570 3.753342 46 H 5.590136 6.837757 3.082255 9.650600 6.565899 47 H 6.627065 7.846044 3.549913 10.589447 7.689541 48 H 6.015190 6.788816 4.247649 11.318113 6.861323 11 12 13 14 15 11 C 0.000000 12 C 2.535274 0.000000 13 C 3.328929 1.544248 0.000000 14 C 4.778441 2.564067 1.573826 0.000000 15 C 5.802099 3.913784 2.546787 1.534057 0.000000 16 C 5.480119 3.004396 2.549291 1.506116 2.519011 17 C 7.369541 4.903467 4.883527 3.924417 4.693924 18 C 6.798025 4.479644 4.344572 3.690512 4.392680 19 C 10.385744 8.951379 8.954239 8.923495 9.335698 20 C 7.474139 5.413219 5.331686 4.937246 5.524863 21 C 8.709238 6.638016 6.666846 6.172400 6.755801 22 C 9.525203 7.655913 7.704293 7.361051 7.888808 23 C 9.280053 7.672903 7.658203 7.548360 8.004648 24 C 8.134038 6.644731 6.531178 6.580224 6.999385 25 C 7.163722 5.441551 5.271225 5.218630 5.696591 26 C 3.127078 2.456699 1.515052 2.576651 3.022201 27 C 3.376771 3.481486 2.531245 3.697398 3.766635 28 C 3.972479 4.604659 3.801186 4.850422 4.780552 29 C 4.348861 4.975630 4.336972 5.183824 5.182448 30 C 4.165755 4.325637 3.831503 4.448936 4.658227 31 C 3.571027 3.073398 2.542305 3.128895 3.590763 32 H 3.124315 4.444168 5.173862 6.608393 7.557991 33 H 1.082057 2.863534 3.483378 4.812268 5.757895 34 H 4.295388 2.610715 1.897218 2.464806 3.079154 35 H 4.894434 2.750241 2.147976 1.085281 2.138957 36 H 8.316368 5.872213 5.944414 4.960433 5.688912 37 H 9.166581 6.955251 7.033148 6.353388 6.971645 38 H 10.505121 8.612773 8.712032 8.302342 8.834986 39 H 8.164982 6.960342 6.797372 7.039996 7.383746 40 H 6.322330 4.730344 4.430716 4.573261 5.010744 41 H 3.652291 3.722695 2.732960 3.948673 3.942846 42 H 5.158400 6.015811 5.420066 6.238486 6.158322 43 H 4.881566 5.023128 4.676827 5.102746 5.338995 44 H 2.713760 1.105492 2.169054 2.852373 4.226614 45 H 3.317675 1.093022 2.219462 2.800006 4.246713 46 H 5.967311 4.212945 2.771611 2.164822 1.092902 47 H 6.780057 4.729396 3.508169 2.176083 1.092696 48 H 5.736598 4.216218 2.798904 2.185792 1.094469 16 17 18 19 20 16 C 0.000000 17 C 2.443230 0.000000 18 C 2.246903 1.375175 0.000000 19 C 7.743276 6.628266 5.697445 0.000000 20 C 3.599214 2.547769 1.462991 4.234454 0.000000 21 C 4.744486 3.032260 2.497669 3.709812 1.405152 22 C 5.991844 4.412075 3.766982 2.445055 2.426017 23 C 6.333036 5.229844 4.272214 1.425404 2.809255 24 C 5.530311 4.967447 3.761775 2.462488 2.424966 25 C 4.146305 3.789422 2.487357 3.724746 1.402438 26 C 3.901145 6.305990 5.829445 10.326220 6.815288 27 C 4.947910 7.331267 6.663933 10.599409 7.460893 28 C 6.204416 8.621654 8.017686 11.944772 8.844534 29 C 6.627302 9.049162 8.635134 12.969611 9.613782 30 C 5.886379 8.242952 8.011834 12.754833 9.126555 31 C 4.527229 6.873126 6.646211 11.496366 7.783249 32 H 6.791752 8.120702 7.194021 8.910253 7.257572 33 H 5.727705 7.756519 7.314920 11.282249 8.140785 34 H 2.471100 4.281796 3.282401 7.168538 3.874487 35 H 2.115727 4.277051 4.350061 9.795508 5.701746 36 H 3.502113 1.079438 2.211357 6.628567 2.952997 37 H 4.861803 2.720613 2.719149 4.575327 2.161868 38 H 6.887347 5.070021 4.641027 2.659493 3.409947 39 H 6.161108 5.909798 4.631337 2.692155 3.407276 40 H 3.751497 4.065486 2.691621 4.600145 2.150636 41 H 4.987129 7.255325 6.411599 9.860279 7.023471 42 H 7.695374 10.117480 9.715035 13.995123 10.688973 43 H 6.508051 8.775819 8.689459 13.630408 9.881184 44 H 3.449780 5.299113 5.138036 9.898335 6.212356 45 H 2.647697 4.098483 3.689300 8.136279 4.574675 46 H 2.809255 4.828957 4.246227 8.669696 5.148206 47 H 2.741810 4.505070 4.443928 9.529478 5.638883 48 H 3.472247 5.730584 5.450533 10.312510 6.572043 21 22 23 24 25 21 C 0.000000 22 C 1.381131 0.000000 23 C 2.412453 1.404097 0.000000 24 C 2.784271 2.423881 1.403355 0.000000 25 C 2.412230 2.786715 2.415357 1.384402 0.000000 26 C 8.164562 9.182626 9.068444 7.878125 6.668105 27 C 8.854696 9.743542 9.439812 8.147716 7.067598 28 C 10.237144 11.129363 10.807374 9.500184 8.444177 29 C 10.975204 11.966748 11.769135 10.514033 9.375136 30 C 10.431917 11.521178 11.480229 10.312696 9.082855 31 C 9.071250 10.181157 10.194539 9.071675 7.808239 32 H 8.344220 8.731036 8.131493 7.009179 6.525348 33 H 9.390151 10.295561 10.124737 8.981181 7.929137 34 H 5.273558 6.142019 5.920648 4.715973 3.518328 35 H 6.842208 8.096875 8.398882 7.503810 6.129066 36 H 2.919353 4.250648 5.303641 5.325227 4.329643 37 H 1.086369 2.132232 3.392445 3.870581 3.400588 38 H 2.144935 1.084997 2.156978 3.406100 3.871680 39 H 3.869516 3.407952 2.158892 1.085257 2.145215 40 H 3.394410 3.870173 3.397160 2.140635 1.083693 41 H 8.427620 9.203249 8.772025 7.432437 6.455819 42 H 12.053910 13.036237 12.813462 11.541787 10.424831 43 H 11.141738 12.284061 12.326705 11.205438 9.942125 44 H 7.362881 8.458065 8.592823 7.634506 6.399119 45 H 5.714829 6.737384 6.843268 5.927226 4.731691 46 H 6.424741 7.435318 7.400481 6.324495 5.105493 47 H 6.732546 7.919712 8.183414 7.313163 6.010667 48 H 7.828617 8.944888 9.003054 7.937455 6.659258 26 27 28 29 30 26 C 0.000000 27 C 1.395875 0.000000 28 C 2.406837 1.386873 0.000000 29 C 2.822691 2.431582 1.388679 0.000000 30 C 2.442418 2.792026 2.387649 1.391759 0.000000 31 C 1.392395 2.381465 2.723384 2.392634 1.384432 32 H 5.497967 5.332026 6.091782 6.926951 7.066780 33 H 2.890060 3.222813 3.535591 3.594166 3.304068 34 H 3.167944 3.603870 4.990557 5.859558 5.603232 35 H 2.765855 4.071524 5.033807 5.073225 4.093163 36 H 7.359817 8.405933 9.690340 10.086228 9.235630 37 H 8.531912 9.350595 10.716013 11.344752 10.685217 38 H 10.202633 10.802271 12.188840 13.000011 12.513109 39 H 8.032917 8.121118 9.425743 10.533391 10.471833 40 H 5.752028 6.050150 7.416760 8.396376 8.188483 41 H 2.150400 1.083615 2.150066 3.408808 3.875571 42 H 3.905906 3.406451 2.148639 1.083436 2.164163 43 H 3.408337 3.874973 3.385800 2.166923 1.083598 44 H 2.634957 3.839303 4.739716 4.793935 3.900491 45 H 3.444103 4.442127 5.639270 6.056033 5.373425 46 H 3.348365 3.764403 4.869128 5.534043 5.250619 47 H 4.030549 4.826642 5.763561 6.045101 5.419031 48 H 2.678973 3.287884 4.057260 4.331756 3.872569 31 32 33 34 35 31 C 0.000000 32 H 6.402972 0.000000 33 H 2.930443 4.159164 0.000000 34 H 4.392708 4.929591 4.829791 0.000000 35 H 2.802549 7.099228 4.733864 3.450954 0.000000 36 H 7.870504 8.963218 8.712035 5.326060 5.223572 37 H 9.308496 9.055357 9.773147 5.853778 6.886721 38 H 11.160280 9.674207 11.273112 7.198483 8.984854 39 H 9.303859 6.738959 9.056403 4.929509 8.015572 40 H 6.961497 5.784565 7.076505 2.585380 5.550869 41 H 3.370744 4.933357 3.796729 3.182985 4.561972 42 H 3.386530 7.671846 4.347073 6.915548 6.083724 43 H 2.134826 7.903965 3.913389 6.516887 4.547537 44 H 2.704517 5.141921 2.673864 3.612169 2.595239 45 H 4.077577 4.597195 3.804451 2.587219 3.067576 46 H 4.228669 7.316226 6.073470 2.667000 3.045120 47 H 4.395889 8.542822 6.705225 3.908081 2.513014 48 H 3.033623 7.762375 5.522720 3.731639 2.468294 36 37 38 39 40 36 H 0.000000 37 H 2.240518 0.000000 38 H 4.696655 2.458076 0.000000 39 H 6.348325 4.955804 4.303155 0.000000 40 H 4.812479 4.297294 4.955161 2.467691 0.000000 41 H 8.331411 9.027917 10.279650 7.303027 5.396017 42 H 11.149966 12.426132 14.073464 11.522985 9.432095 43 H 9.718138 11.313010 13.246168 11.419082 9.092401 44 H 6.205929 7.549126 9.367085 8.008804 5.750483 45 H 5.008140 6.002469 7.656614 6.352207 4.181045 46 H 5.835413 6.784468 8.418393 6.611817 4.355518 47 H 5.390167 6.811678 8.792220 7.802291 5.481977 48 H 6.722799 8.056183 9.905946 8.240133 5.892034 41 42 43 44 45 41 H 0.000000 42 H 4.292646 0.000000 43 H 4.958575 2.526010 0.000000 44 H 4.342214 5.782290 4.399720 0.000000 45 H 4.528697 7.102854 6.025240 1.789494 0.000000 46 H 3.638209 6.502989 6.056269 4.762084 4.479398 47 H 5.023098 6.973774 5.961060 4.940713 4.919997 48 H 3.665020 5.242133 4.537363 4.383521 4.781316 46 47 48 46 H 0.000000 47 H 1.775734 0.000000 48 H 1.768885 1.770669 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351665 0.0731518 0.0640471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1843008001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3125.1797051966 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.181700 0.005764 0.012378 Rot= 0.999988 0.000138 -0.002462 0.004296 Ang= 0.57 deg. B after Tr= -0.103256 0.006593 0.005151 Rot= 0.999996 -0.000044 -0.001601 0.002413 Ang= -0.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.26849263 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002149300 -0.000774651 0.001625096 2 9 -0.002033865 0.003519475 0.001525029 3 9 0.000130941 0.000028084 -0.000532782 4 8 0.000290687 0.003903036 0.006534338 5 7 0.006789982 0.001527681 0.009464892 6 7 -0.001464301 -0.000301496 -0.002064545 7 7 -0.001894219 -0.000833595 0.000201192 8 7 0.004785001 -0.002557566 -0.006586590 9 7 -0.003902172 -0.001942615 0.006658340 10 6 -0.001955095 0.002428614 0.000293844 11 6 0.002880092 -0.003274063 -0.002746469 12 6 -0.005730984 0.009199703 -0.006036700 13 6 -0.002043485 -0.010548123 0.002165011 14 6 0.004107952 0.006817965 -0.005949485 15 6 0.000597997 -0.001479558 0.004894706 16 6 0.002510842 -0.003746092 0.001463068 17 6 -0.000309060 -0.001803188 -0.001729612 18 6 0.000728471 0.008780575 -0.004529333 19 6 0.011997264 0.003523817 -0.013038721 20 6 -0.002059644 -0.002131725 0.002497926 21 6 -0.001684238 0.001770929 -0.002119016 22 6 0.000162752 -0.001321629 -0.001656871 23 6 -0.007949404 -0.000918435 0.006403863 24 6 0.001746822 -0.001918319 0.001064519 25 6 -0.000238559 0.002276786 0.001199918 26 6 -0.003577301 -0.006138747 -0.003509490 27 6 0.000042775 0.000404676 0.000888052 28 6 -0.000718129 0.000187206 -0.000261256 29 6 -0.000006356 0.000282854 0.000846802 30 6 0.001468018 -0.000073674 -0.001060259 31 6 -0.000160581 -0.000889300 -0.003245986 32 1 0.001055603 -0.000448204 -0.000261128 33 1 -0.000191003 0.003143548 0.000785280 34 1 0.004939862 -0.002673411 -0.000101810 35 1 -0.006731806 0.001880701 0.001317655 36 1 -0.001384012 0.000788842 0.000439251 37 1 0.000060307 0.000436137 0.000186757 38 1 0.000120286 0.000041717 0.000073688 39 1 0.000027002 -0.000097536 0.000718242 40 1 -0.000146058 -0.000663604 -0.000745573 41 1 -0.000284776 0.000813799 0.000175347 42 1 0.000317760 0.000006276 -0.000260604 43 1 -0.000257757 0.000195509 -0.000290384 44 1 0.002513982 -0.005851475 0.004686962 45 1 0.000357916 -0.002618238 -0.000952831 46 1 -0.000508927 -0.000133042 -0.000105057 47 1 -0.000069237 -0.000371796 -0.000058480 48 1 -0.000182047 0.001552152 0.001733201 ------------------------------------------------------------------- Cartesian Forces: Max 0.013038721 RMS 0.003399802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017508608 RMS 0.002465824 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 14 13 16 17 12 ITU= 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00105 0.00261 0.00387 0.00789 Eigenvalues --- 0.01071 0.01173 0.01371 0.01472 0.01631 Eigenvalues --- 0.01754 0.01808 0.01832 0.01912 0.02032 Eigenvalues --- 0.02059 0.02075 0.02121 0.02134 0.02151 Eigenvalues --- 0.02173 0.02178 0.02199 0.02203 0.02215 Eigenvalues --- 0.02224 0.02228 0.02234 0.02246 0.02252 Eigenvalues --- 0.02257 0.02316 0.02419 0.02479 0.02522 Eigenvalues --- 0.03062 0.03287 0.04287 0.04555 0.05062 Eigenvalues --- 0.05298 0.05532 0.05642 0.05664 0.05724 Eigenvalues --- 0.06953 0.08824 0.09030 0.09450 0.12338 Eigenvalues --- 0.15411 0.15952 0.15967 0.15984 0.15994 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.16015 0.16033 0.16143 0.16570 0.17997 Eigenvalues --- 0.19551 0.20149 0.20397 0.21917 0.22168 Eigenvalues --- 0.22447 0.23024 0.23243 0.23523 0.23686 Eigenvalues --- 0.23852 0.24055 0.24141 0.24730 0.24895 Eigenvalues --- 0.24999 0.25189 0.25511 0.26245 0.27045 Eigenvalues --- 0.27710 0.29118 0.29798 0.30203 0.30590 Eigenvalues --- 0.31879 0.33572 0.34304 0.34426 0.34517 Eigenvalues --- 0.34560 0.34607 0.35114 0.35252 0.35392 Eigenvalues --- 0.35404 0.35483 0.35524 0.35549 0.35641 Eigenvalues --- 0.35749 0.35914 0.36120 0.37332 0.37727 Eigenvalues --- 0.39957 0.41540 0.42004 0.42314 0.42826 Eigenvalues --- 0.43754 0.45129 0.45533 0.45927 0.46463 Eigenvalues --- 0.46633 0.46769 0.46917 0.47216 0.47712 Eigenvalues --- 0.47825 0.48372 0.48921 0.50471 0.52551 Eigenvalues --- 0.52652 0.53437 0.56511 0.57218 0.58342 Eigenvalues --- 0.61377 0.66930 1.22463 RFO step: Lambda=-9.98774991D-05 EMin= 1.87035431D-04 Quartic linear search produced a step of -0.99530. Iteration 1 RMS(Cart)= 0.24964045 RMS(Int)= 0.01031420 Iteration 2 RMS(Cart)= 0.02930562 RMS(Int)= 0.00031693 Iteration 3 RMS(Cart)= 0.00052888 RMS(Int)= 0.00012816 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00012815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29961 0.00116 0.00158 0.00181 0.00338 3.30299 R2 3.24780 -0.00430 -0.00940 0.00232 -0.00700 3.24080 R3 2.56400 0.00314 0.00784 0.00039 0.00823 2.57222 R4 2.53599 0.00038 0.00162 -0.00001 0.00161 2.53760 R5 2.65960 0.00434 -0.00343 0.00308 -0.00035 2.65925 R6 1.83934 0.00016 -0.00288 0.00007 -0.00281 1.83654 R7 2.57563 -0.00243 -0.00737 0.00032 -0.00707 2.56856 R8 2.55194 0.00161 0.00275 -0.00031 0.00233 2.55427 R9 2.72083 0.00508 0.00609 -0.00280 0.00329 2.72412 R10 2.50424 0.00014 0.00114 0.00046 0.00170 2.50593 R11 2.57051 -0.00112 -0.00300 0.00097 -0.00195 2.56856 R12 2.49786 -0.00238 -0.00350 0.00018 -0.00337 2.49448 R13 2.46833 -0.00291 -0.00188 -0.00185 -0.00380 2.46453 R14 2.60500 -0.00124 0.00017 0.00049 0.00060 2.60560 R15 2.20905 0.00073 -0.00079 0.00009 -0.00069 2.20835 R16 2.04083 0.00082 0.00213 -0.00033 0.00180 2.04263 R17 2.04479 0.00047 0.00102 0.00053 0.00155 2.04634 R18 2.91821 0.00447 0.01322 -0.00058 0.01264 2.93085 R19 2.08908 -0.00686 -0.02324 0.00137 -0.02186 2.06721 R20 2.06551 -0.00041 -0.00121 -0.00181 -0.00302 2.06249 R21 2.97410 -0.00484 -0.02181 -0.00261 -0.02442 2.94968 R22 2.86303 0.00445 0.00991 0.00135 0.01126 2.87430 R23 2.89895 -0.00367 -0.00906 0.00506 -0.00400 2.89494 R24 2.84615 -0.00784 -0.01012 0.00556 -0.00455 2.84160 R25 2.05088 0.00600 0.01837 -0.00135 0.01702 2.06790 R26 2.06529 -0.00034 -0.00111 0.00063 -0.00048 2.06481 R27 2.06490 0.00025 0.00017 -0.00013 0.00004 2.06494 R28 2.06825 -0.00120 -0.00234 0.00003 -0.00231 2.06594 R29 2.59870 0.00108 -0.00019 0.00004 -0.00011 2.59859 R30 2.03984 0.00092 0.00178 -0.00044 0.00133 2.04117 R31 2.76465 -0.00014 0.00161 -0.00025 0.00136 2.76601 R32 2.69362 0.00085 -0.00042 -0.00008 -0.00050 2.69312 R33 2.65535 -0.00152 -0.00317 0.00023 -0.00293 2.65242 R34 2.65022 0.00014 0.00019 0.00058 0.00075 2.65097 R35 2.60996 0.00194 0.00403 -0.00080 0.00324 2.61320 R36 2.05294 0.00003 -0.00042 -0.00029 -0.00071 2.05223 R37 2.65336 0.00062 -0.00071 0.00035 -0.00034 2.65301 R38 2.05035 0.00002 0.00003 -0.00009 -0.00006 2.05029 R39 2.65196 -0.00185 -0.00190 -0.00047 -0.00238 2.64958 R40 2.61614 0.00070 0.00108 0.00000 0.00106 2.61720 R41 2.05084 -0.00018 -0.00044 -0.00030 -0.00074 2.05010 R42 2.04788 0.00043 0.00146 -0.00063 0.00083 2.04872 R43 2.63782 -0.00033 -0.00048 0.00037 -0.00011 2.63771 R44 2.63125 0.00443 0.00706 0.00020 0.00725 2.63850 R45 2.62081 0.00031 0.00049 0.00019 0.00068 2.62149 R46 2.04773 -0.00060 -0.00176 -0.00020 -0.00197 2.04577 R47 2.62422 -0.00121 -0.00251 0.00011 -0.00240 2.62182 R48 2.63004 -0.00089 -0.00176 -0.00020 -0.00196 2.62808 R49 2.04740 0.00028 0.00081 -0.00003 0.00077 2.04817 R50 2.61620 0.00143 0.00170 -0.00010 0.00160 2.61780 R51 2.04770 0.00041 0.00120 -0.00011 0.00109 2.04879 A1 1.56526 -0.00319 -0.00707 0.00049 -0.00649 1.55877 A2 1.81833 0.01029 0.04140 -0.01250 0.02891 1.84724 A3 1.91324 -0.00005 0.00079 0.00022 0.00108 1.91431 A4 2.08982 0.00041 0.00244 0.00443 0.00725 2.09707 A5 2.27949 -0.00037 -0.00872 -0.00422 -0.01253 2.26696 A6 1.77274 -0.00019 0.00039 -0.00062 -0.00029 1.77245 A7 1.77779 0.00014 0.00110 -0.00094 0.00004 1.77782 A8 1.98283 -0.00713 -0.02441 0.00640 -0.01826 1.96457 A9 2.02649 0.00024 -0.00082 0.00061 -0.00013 2.02636 A10 2.11167 0.00008 0.00137 -0.00032 0.00108 2.11274 A11 2.14449 -0.00029 -0.00004 -0.00047 -0.00049 2.14400 A12 1.93446 -0.00014 -0.00158 0.00068 -0.00075 1.93372 A13 2.12614 0.00162 0.01449 -0.00410 0.01091 2.13704 A14 2.21886 -0.00131 -0.00925 0.00229 -0.00644 2.21242 A15 1.93209 0.00772 0.02049 -0.00552 0.01528 1.94738 A16 1.87154 0.00039 0.03947 -0.00562 0.03428 1.90582 A17 1.87580 -0.00262 -0.02061 0.00429 -0.01639 1.85941 A18 1.89820 -0.00048 0.02992 -0.00321 0.02717 1.92537 A19 1.98112 -0.00549 -0.06127 0.00705 -0.05426 1.92686 A20 1.90184 0.00071 -0.00690 0.00246 -0.00458 1.89726 A21 1.95282 -0.00446 -0.03207 0.00278 -0.02929 1.92352 A22 1.88672 0.00570 0.03857 -0.00503 0.03358 1.92030 A23 1.85552 -0.00109 0.00534 -0.00148 0.00371 1.85922 A24 1.93090 -0.00371 -0.01507 0.00570 -0.00948 1.92143 A25 1.86465 0.00744 0.04121 -0.00870 0.03259 1.89724 A26 1.97301 -0.00405 -0.03845 0.00669 -0.03185 1.94117 A27 1.92082 0.00349 0.01382 -0.00166 0.01234 1.93317 A28 1.94969 -0.00447 -0.01451 0.00679 -0.00771 1.94198 A29 1.85536 0.00234 0.02923 0.00259 0.03192 1.88729 A30 1.95306 -0.00110 -0.03156 -0.00022 -0.03181 1.92124 A31 1.88970 -0.00053 0.01373 -0.00507 0.00862 1.89833 A32 1.89135 0.00050 -0.00824 -0.00270 -0.01113 1.88023 A33 1.91728 0.00095 0.00253 -0.00140 0.00113 1.91840 A34 1.93303 0.00078 0.00456 -0.00072 0.00384 1.93687 A35 1.94470 -0.00311 -0.01360 0.00329 -0.01031 1.93438 A36 1.89675 -0.00048 -0.00022 0.00029 0.00007 1.89683 A37 1.88381 0.00101 0.00515 -0.00073 0.00441 1.88822 A38 1.88685 0.00090 0.00182 -0.00075 0.00107 1.88792 A39 1.96643 0.00639 0.01839 -0.00390 0.01456 1.98099 A40 2.13762 -0.00234 -0.01315 -0.00513 -0.01803 2.11959 A41 2.17716 -0.00400 -0.00346 0.00799 0.00480 2.18196 A42 1.93516 0.00030 -0.00148 0.00143 -0.00049 1.93468 A43 2.11122 -0.00143 -0.00754 0.00000 -0.00807 2.10315 A44 2.23659 0.00115 0.00921 -0.00055 0.00812 2.24471 A45 1.97464 0.00367 0.01498 -0.00432 0.01086 1.98550 A46 2.07871 0.00112 0.00985 -0.00221 0.00793 2.08664 A47 2.22849 -0.00474 -0.02349 0.00562 -0.01757 2.21092 A48 2.11355 0.00007 0.00270 0.00009 0.00280 2.11635 A49 2.10230 -0.00032 -0.00337 0.00105 -0.00231 2.09999 A50 2.06734 0.00025 0.00067 -0.00116 -0.00052 2.06681 A51 2.11321 -0.00076 -0.00021 -0.00009 -0.00030 2.11291 A52 2.09156 0.00039 0.00308 0.00203 0.00512 2.09668 A53 2.07841 0.00037 -0.00289 -0.00195 -0.00483 2.07358 A54 2.09490 0.00033 -0.00051 0.00103 0.00058 2.09548 A55 2.10115 -0.00004 0.00151 -0.00116 0.00040 2.10154 A56 2.08699 -0.00028 -0.00085 -0.00003 -0.00084 2.08615 A57 2.08680 0.00525 0.01088 0.00065 0.01155 2.09835 A58 2.11248 -0.00514 -0.01102 -0.00007 -0.01108 2.10140 A59 2.08384 -0.00010 0.00021 -0.00060 -0.00040 2.08344 A60 2.09593 -0.00008 0.00052 -0.00047 0.00001 2.09594 A61 2.09085 -0.00066 -0.00480 0.00142 -0.00337 2.08747 A62 2.09638 0.00074 0.00431 -0.00094 0.00338 2.09976 A63 2.11099 0.00037 -0.00051 0.00121 0.00078 2.11177 A64 2.08085 -0.00028 -0.00224 0.00213 0.00004 2.08089 A65 2.09097 -0.00008 0.00313 -0.00384 -0.00057 2.09040 A66 2.10769 -0.00395 -0.00526 0.00199 -0.00332 2.10437 A67 2.12745 0.00555 0.00867 -0.00217 0.00645 2.13391 A68 2.04764 -0.00162 -0.00393 -0.00005 -0.00402 2.04362 A69 2.08995 0.00126 0.00392 -0.00086 0.00307 2.09302 A70 2.09018 -0.00086 -0.00420 0.00034 -0.00386 2.08632 A71 2.10299 -0.00041 0.00023 0.00055 0.00078 2.10377 A72 2.07139 0.00029 0.00165 -0.00040 0.00125 2.07264 A73 2.07648 -0.00066 -0.00153 -0.00027 -0.00179 2.07469 A74 2.13531 0.00037 -0.00012 0.00067 0.00055 2.13586 A75 2.06558 0.00007 -0.00092 0.00023 -0.00069 2.06488 A76 2.09818 -0.00034 -0.00180 -0.00002 -0.00181 2.09636 A77 2.11943 0.00027 0.00272 -0.00021 0.00251 2.12194 A78 2.07777 0.00072 0.00302 -0.00084 0.00218 2.07996 A79 2.12385 -0.00050 -0.00136 0.00023 -0.00114 2.12271 A80 2.08154 -0.00022 -0.00164 0.00062 -0.00103 2.08051 A81 2.07896 0.00219 0.00382 -0.00080 0.00301 2.08197 A82 2.05413 -0.00136 -0.00196 -0.00008 -0.00205 2.05209 A83 2.14992 -0.00080 -0.00178 0.00089 -0.00089 2.14903 A84 3.34114 -0.01751 -0.19879 -0.02947 -0.22826 3.11287 A85 3.14258 0.00022 0.00111 -0.00118 -0.00006 3.14252 D1 -0.01204 0.00064 0.01115 -0.01114 -0.00004 -0.01207 D2 3.06499 0.00139 0.05577 -0.02784 0.02767 3.09266 D3 -0.00572 0.00020 0.01148 0.01369 0.02502 0.01930 D4 -3.12702 -0.00033 -0.00184 -0.02914 -0.03063 3.12553 D5 1.16670 -0.00347 -0.06933 -0.00325 -0.07260 1.09410 D6 -0.96369 0.00016 -0.05543 -0.00874 -0.06425 -1.02794 D7 -3.08695 0.00246 -0.03397 -0.01309 -0.04696 -3.13391 D8 -0.00984 0.00057 0.02481 -0.00477 0.02000 0.01016 D9 3.09754 0.00042 -0.04788 0.00688 -0.04123 3.05631 D10 0.00936 -0.00053 -0.02775 0.00366 -0.02409 -0.01473 D11 3.06452 0.00137 0.06825 -0.00925 0.05882 3.12334 D12 -3.09310 -0.00038 0.05437 -0.00992 0.04438 -3.04872 D13 -0.03795 0.00152 0.15037 -0.02283 0.12729 0.08934 D14 -1.61691 0.00307 0.02076 0.00627 0.02694 -1.58997 D15 2.59808 -0.00090 -0.05462 0.01659 -0.03781 2.56027 D16 0.55557 -0.00059 -0.05581 0.01442 -0.04138 0.51419 D17 1.48223 0.00289 -0.06853 0.02090 -0.04782 1.43441 D18 -0.58596 -0.00107 -0.14390 0.03121 -0.11257 -0.69853 D19 -2.62847 -0.00076 -0.14509 0.02904 -0.11614 -2.74461 D20 0.00769 -0.00044 -0.01520 0.00463 -0.01053 -0.00284 D21 3.11481 0.00054 0.01117 -0.00082 0.01036 3.12517 D22 -0.00242 0.00015 -0.00051 -0.00259 -0.00313 -0.00555 D23 -3.10883 -0.00087 -0.02744 0.00297 -0.02446 -3.13329 D24 -0.00426 0.00024 0.01686 -0.00075 0.01612 0.01186 D25 -3.05371 -0.00198 -0.08531 0.01341 -0.07231 -3.12602 D26 0.02680 -0.00144 -0.03108 0.00559 -0.02553 0.00128 D27 -3.04851 -0.00230 -0.07677 0.02332 -0.05341 -3.10192 D28 -0.03164 0.00165 0.04059 0.00523 0.04580 0.01415 D29 -3.12171 0.00061 -0.01270 0.02259 0.01044 -3.11126 D30 0.93875 -0.00264 -0.06249 -0.01636 -0.07869 0.86006 D31 3.04363 -0.00097 -0.04523 -0.01695 -0.06220 2.98143 D32 -1.08524 -0.00337 -0.07546 -0.01090 -0.08627 -1.17151 D33 2.99068 0.00202 0.01939 -0.02835 -0.00896 2.98172 D34 -1.18763 0.00370 0.03665 -0.02893 0.00753 -1.18010 D35 0.96668 0.00129 0.00642 -0.02288 -0.01653 0.95015 D36 -1.17243 -0.00106 -0.00898 -0.02282 -0.03171 -1.20414 D37 0.93245 0.00061 0.00828 -0.02341 -0.01522 0.91723 D38 3.08676 -0.00180 -0.02195 -0.01735 -0.03928 3.04748 D39 -1.03948 0.00028 0.03005 0.00273 0.03279 -1.00669 D40 1.14118 -0.00179 -0.01092 0.00613 -0.00479 1.13639 D41 -3.08213 -0.00219 -0.01126 0.00813 -0.00309 -3.08521 D42 3.09990 0.00441 0.05445 -0.00101 0.05330 -3.12998 D43 -1.00263 0.00234 0.01347 0.00239 0.01573 -0.98690 D44 1.05725 0.00194 0.01313 0.00439 0.01743 1.07468 D45 1.00953 0.00025 0.03799 0.00158 0.03966 1.04919 D46 -3.09300 -0.00183 -0.00298 0.00498 0.00209 -3.09091 D47 -1.03312 -0.00223 -0.00332 0.00698 0.00379 -1.02933 D48 -0.13115 0.00242 0.08402 -0.00320 0.08090 -0.05026 D49 3.04152 0.00321 0.10000 0.00563 0.10572 -3.13594 D50 1.95678 0.00046 0.07072 -0.00516 0.06542 2.02220 D51 -1.15373 0.00125 0.08670 0.00368 0.09025 -1.06348 D52 -2.19840 -0.00157 0.05544 0.00014 0.05562 -2.14278 D53 0.97428 -0.00079 0.07142 0.00897 0.08045 1.05473 D54 1.04023 -0.00303 -0.03153 -0.00571 -0.03720 1.00303 D55 3.13566 -0.00252 -0.02723 -0.00673 -0.03392 3.10174 D56 -1.04649 -0.00293 -0.03094 -0.00597 -0.03688 -1.08337 D57 -1.13850 0.00097 -0.00042 -0.01314 -0.01354 -1.15204 D58 0.95693 0.00148 0.00388 -0.01415 -0.01026 0.94667 D59 3.05797 0.00107 0.00017 -0.01340 -0.01322 3.04475 D60 3.06136 0.00136 0.01995 -0.00639 0.01352 3.07488 D61 -1.12639 0.00187 0.02425 -0.00740 0.01680 -1.10960 D62 0.97464 0.00146 0.02053 -0.00664 0.01384 0.98848 D63 2.41762 -0.00006 0.00871 0.17285 0.18152 2.59914 D64 -0.79648 0.00119 0.05905 0.15357 0.21276 -0.58373 D65 -1.70294 0.00034 -0.00661 0.17561 0.16881 -1.53412 D66 1.36614 0.00159 0.04373 0.15633 0.20005 1.56620 D67 0.37941 -0.00066 -0.01352 0.16746 0.15389 0.53330 D68 -2.83469 0.00059 0.03682 0.14817 0.18513 -2.64956 D69 0.02156 -0.00095 -0.03105 -0.01369 -0.04459 -0.02303 D70 3.10626 0.00044 0.02773 -0.03318 -0.00524 3.10102 D71 3.14103 -0.00041 -0.01662 0.03303 0.01653 -3.12562 D72 -0.05746 0.00098 0.04217 0.01354 0.05588 -0.00158 D73 3.13866 0.00097 -0.07776 0.17132 0.09363 -3.05090 D74 -0.00119 0.00097 -0.07910 0.18017 0.10112 0.09993 D75 0.05695 -0.00055 -0.13962 0.19188 0.05220 0.10915 D76 -3.08290 -0.00055 -0.14097 0.20073 0.05970 -3.02320 D77 -3.12384 -0.00037 -0.02158 0.01171 -0.00988 -3.13372 D78 0.01818 -0.00029 -0.03024 0.02638 -0.00383 0.01435 D79 0.01605 -0.00037 -0.02026 0.00303 -0.01724 -0.00119 D80 -3.12512 -0.00029 -0.02893 0.01771 -0.01119 -3.13630 D81 3.12996 0.00019 0.01390 -0.00906 0.00489 3.13485 D82 0.01814 -0.00033 -0.01832 0.01031 -0.00804 0.01010 D83 -0.00994 0.00019 0.01260 -0.00044 0.01217 0.00223 D84 -3.12176 -0.00033 -0.01963 0.01893 -0.00075 -3.12252 D85 -0.01954 0.00048 0.02191 -0.00510 0.01683 -0.00271 D86 3.14128 -0.00005 -0.00096 0.00436 0.00341 -3.13850 D87 3.12162 0.00040 0.03049 -0.01966 0.01086 3.13248 D88 -0.00074 -0.00013 0.00761 -0.01021 -0.00256 -0.00330 D89 -3.11265 -0.00063 -0.02848 0.00590 -0.02259 -3.13525 D90 0.01657 -0.00041 -0.01548 0.00448 -0.01099 0.00558 D91 0.00987 -0.00010 -0.00580 -0.00349 -0.00928 0.00059 D92 3.13909 0.00011 0.00720 -0.00491 0.00232 3.14142 D93 3.11846 0.00054 0.02115 -0.00334 0.01781 3.13627 D94 -0.01529 0.00033 0.01329 -0.00607 0.00722 -0.00807 D95 -0.01058 0.00025 0.00796 -0.00191 0.00603 -0.00456 D96 3.13886 0.00003 0.00010 -0.00464 -0.00456 3.13430 D97 0.00746 -0.00014 -0.00673 -0.00007 -0.00681 0.00065 D98 3.11911 0.00037 0.02569 -0.01945 0.00620 3.12530 D99 3.14118 0.00007 0.00115 0.00267 0.00382 -3.13818 D100 -0.03036 0.00059 0.03357 -0.01670 0.01683 -0.01353 D101 -3.08929 0.00011 -0.00728 0.00609 -0.00120 -3.09049 D102 0.03995 0.00008 -0.01111 0.00852 -0.00259 0.03736 D103 0.02259 -0.00051 -0.02221 -0.00239 -0.02460 -0.00200 D104 -3.13134 -0.00055 -0.02604 0.00004 -0.02599 3.12585 D105 -0.06846 0.00115 0.03505 -0.00371 0.03134 -0.03712 D106 3.09343 -0.00050 0.00058 -0.00496 -0.00437 3.08906 D107 3.10320 0.00196 0.05056 0.00480 0.05535 -3.12464 D108 -0.01809 0.00031 0.01609 0.00355 0.01963 0.00154 D109 3.13256 0.00017 0.00854 0.00025 0.00879 3.14135 D110 -0.01361 0.00036 0.01535 -0.00033 0.01502 0.00141 D111 0.00340 0.00021 0.01244 -0.00220 0.01023 0.01364 D112 3.14042 0.00040 0.01925 -0.00278 0.01646 -3.12631 D113 3.13560 0.00019 0.00599 0.00146 0.00745 -3.14014 D114 -0.00211 -0.00007 0.00025 -0.00002 0.00024 -0.00188 D115 -0.00140 0.00000 -0.00083 0.00204 0.00120 -0.00020 D116 -3.13911 -0.00026 -0.00657 0.00057 -0.00601 3.13806 D117 0.00646 -0.00023 -0.00584 -0.00094 -0.00678 -0.00032 D118 -3.12767 -0.00053 -0.01487 -0.00203 -0.01691 3.13861 D119 -3.13907 0.00003 -0.00002 0.00055 0.00054 -3.13853 D120 0.00999 -0.00027 -0.00905 -0.00054 -0.00959 0.00040 D121 -3.11804 -0.00158 -0.03597 -0.00312 -0.03910 3.12605 D122 0.00352 0.00008 -0.00201 -0.00189 -0.00390 -0.00038 D123 0.01626 -0.00129 -0.02716 -0.00205 -0.02922 -0.01295 D124 3.13783 0.00037 0.00681 -0.00083 0.00598 -3.13938 Item Value Threshold Converged? Maximum Force 0.017509 0.000002 NO RMS Force 0.002466 0.000001 NO Maximum Displacement 1.320149 0.000006 NO RMS Displacement 0.264642 0.000004 NO Predicted change in Energy=-7.999602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.082094 7.658031 6.559739 2 9 0 -1.988981 10.960770 3.030006 3 9 0 2.146353 9.561166 -0.194714 4 8 0 0.997118 8.212072 4.250770 5 7 0 1.341634 10.855584 5.096201 6 7 0 2.325897 10.398421 5.914562 7 7 0 3.128615 11.984411 4.488970 8 7 0 -0.530342 7.418296 6.488437 9 7 0 3.825226 4.870237 12.227007 10 6 0 3.365528 11.111859 5.503869 11 6 0 1.844837 11.785853 4.254551 12 6 0 0.031141 10.256287 5.134895 13 6 0 -0.093544 9.091409 4.118565 14 6 0 -1.431825 8.321267 4.347269 15 6 0 -1.563211 7.156137 3.361346 16 6 0 -1.536082 7.816470 5.759871 17 6 0 -2.283457 7.002311 7.928422 18 6 0 -0.923656 6.960365 7.728100 19 6 0 3.036879 5.236059 11.445770 20 6 0 0.087720 6.511082 8.686074 21 6 0 -0.276391 5.938365 9.914694 22 6 0 0.682528 5.523748 10.820692 23 6 0 2.045667 5.669240 10.517937 24 6 0 2.421074 6.243268 9.295055 25 6 0 1.452423 6.656215 8.395436 26 6 0 -0.020660 9.662514 2.710728 27 6 0 1.034979 9.325917 1.861825 28 6 0 1.120879 9.901606 0.602613 29 6 0 0.187081 10.817010 0.138980 30 6 0 -0.869195 11.162537 0.975039 31 6 0 -0.952427 10.585410 2.231618 32 1 0 4.335168 11.002928 5.968958 33 1 0 1.240359 12.275160 3.501021 34 1 0 0.936907 7.848084 5.149874 35 1 0 -2.258704 9.018379 4.180637 36 1 0 -2.844539 6.717789 8.806456 37 1 0 -1.324839 5.808324 10.166143 38 1 0 0.389202 5.079735 11.766186 39 1 0 3.473334 6.363730 9.060172 40 1 0 1.748287 7.113263 7.457929 41 1 0 1.788276 8.625261 2.198857 42 1 0 0.291727 11.246747 -0.850513 43 1 0 -1.627522 11.874142 0.668459 44 1 0 -0.721220 11.022983 4.928018 45 1 0 -0.113047 9.890085 6.152889 46 1 0 -0.709214 6.482513 3.465263 47 1 0 -2.479764 6.590122 3.544625 48 1 0 -1.587485 7.519844 2.330657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956006 0.000000 3 F 8.751070 5.427587 0.000000 4 O 4.719986 4.238206 4.785721 0.000000 5 N 5.651164 3.920870 5.506076 2.796713 0.000000 6 N 6.096914 5.220639 6.168995 3.051882 1.359223 7 N 7.847200 5.419060 5.364127 4.339419 2.199154 8 N 2.563981 5.161153 7.511398 2.823184 4.154223 9 N 9.359529 12.469339 13.383669 9.098704 9.635404 10 C 7.390238 5.900305 6.030331 3.948214 2.080389 11 C 6.828430 4.108338 4.983584 3.672949 1.351662 12 C 4.298063 3.001291 5.775989 2.427675 1.441543 13 C 4.116472 2.876135 4.882846 1.407215 2.475443 14 C 2.838714 3.002095 5.913570 2.433310 3.830892 15 C 3.576119 3.842694 5.673675 2.908841 5.013358 16 C 1.747869 4.188544 7.215357 2.975061 4.237678 17 C 1.714959 6.304807 9.599807 5.074527 6.000873 18 C 2.551599 6.261808 8.885950 4.165090 5.218349 19 C 8.196406 11.351505 12.449918 8.048932 8.646961 20 C 3.985538 7.490227 9.612979 4.836558 5.773576 21 C 4.699462 8.692321 11.008838 6.234710 7.072123 22 C 6.073159 9.868787 11.822973 7.105627 7.850649 23 C 6.776175 10.017373 11.398163 6.844182 7.535850 24 C 6.306216 8.997458 10.056820 5.598987 6.330010 25 C 4.993522 7.691572 9.094556 4.450421 5.341528 26 C 5.310859 2.379432 3.625991 2.347634 2.994953 27 C 6.465488 3.630665 2.349435 2.636123 3.590976 28 C 7.627972 4.084764 1.342843 4.022299 4.599037 29 C 7.867198 3.621318 2.351008 4.934438 5.090041 30 C 6.954664 2.348940 3.609188 4.787356 4.686786 31 C 5.642487 1.361163 4.066767 3.675653 3.679884 32 H 8.158011 6.973814 6.697794 4.677994 3.121644 33 H 7.025470 3.518255 4.673868 4.138837 2.137768 34 H 4.263356 4.769012 5.741257 0.971854 3.035085 35 H 2.861581 2.273672 6.232403 3.354911 4.144396 36 H 2.447084 7.218187 10.677774 6.143735 6.957829 37 H 4.417637 8.826847 11.553370 6.794198 7.634738 38 H 6.767910 10.796443 12.893175 8.164716 8.874473 39 H 7.134495 9.345189 9.881164 5.716500 6.358770 40 H 4.943288 6.955356 8.044479 3.472392 4.443882 41 H 6.608580 4.518084 2.594865 2.237633 3.683535 42 H 8.897943 4.510193 2.590539 5.977451 6.051341 43 H 7.389083 2.557695 4.509662 5.756079 5.427545 44 H 4.422572 2.283317 6.049981 3.363417 2.076457 45 H 3.736687 3.797090 6.745750 2.768800 2.040802 46 H 4.072860 4.677824 5.570260 2.553422 5.098008 47 H 3.254865 4.428121 6.649113 3.901034 5.933349 48 H 4.487548 3.534156 4.948337 3.293355 5.230214 6 7 8 9 10 6 N 0.000000 7 N 2.278603 0.000000 8 N 4.167563 6.183465 0.000000 9 N 8.523835 10.534418 7.641646 0.000000 10 C 1.326083 1.359226 5.457984 9.185301 0.000000 11 C 2.216309 1.320024 5.450439 10.738145 2.080281 12 C 2.427754 3.605270 3.193984 9.680014 3.462121 13 C 3.284445 4.346144 2.933666 9.945948 4.238687 14 C 4.570717 5.851180 2.492515 10.081491 5.669191 15 C 5.670668 6.826199 3.303671 10.623584 6.673126 16 C 4.648148 6.383284 1.304172 8.902121 5.911929 17 C 6.069213 8.120448 2.306515 7.767855 7.394449 18 C 5.066434 7.221766 1.378826 6.867364 6.370182 19 C 7.599325 9.692561 6.485551 1.168610 8.362967 20 C 5.272771 7.537907 2.456551 5.403659 6.483641 21 C 6.531849 8.808360 3.740845 4.828141 7.712587 22 C 7.108671 9.370923 4.881475 3.504475 8.166644 23 C 6.605659 8.797874 5.092336 2.593484 7.516981 24 C 5.357433 7.520624 4.238944 3.528909 6.242456 25 C 4.574035 6.816140 2.854604 4.847768 5.645697 26 C 4.038867 4.297823 4.423503 11.327680 4.622609 27 C 4.386504 4.284017 5.243548 11.622202 4.678198 28 C 5.469524 4.844879 6.598203 12.952015 5.524986 29 C 6.173095 5.379392 7.237510 13.954232 6.242715 30 C 5.932232 5.385692 6.673209 13.719964 6.200464 31 C 4.934212 4.869060 5.322525 12.465832 5.443300 32 H 2.098942 2.146962 6.065693 8.776851 1.080914 33 H 3.244337 2.150834 5.970692 11.732743 3.143408 34 H 3.003042 4.727534 2.032065 8.203400 4.083594 35 H 5.092110 6.157566 3.297491 10.907124 6.145372 36 H 6.974490 9.058507 3.349542 7.720064 8.293363 37 H 7.243811 9.497768 4.092524 5.625863 8.477253 38 H 8.141297 10.398885 5.845431 3.473111 9.190302 39 H 5.243110 7.253052 4.873946 3.518976 5.933265 40 H 3.675306 5.869250 2.495016 5.664711 4.735249 41 H 4.152060 4.280773 5.023271 10.900145 4.426511 42 H 7.115037 6.091155 8.318235 14.972209 7.060073 43 H 6.732672 6.101581 7.411512 14.573509 6.992340 44 H 3.263168 3.992284 3.932571 10.573632 4.128077 45 H 2.502729 4.202761 2.529125 8.809301 3.743587 46 H 5.526781 6.785852 3.169743 9.996437 6.495405 47 H 6.573744 7.838625 3.626588 10.867136 7.645402 48 H 6.036982 6.843411 4.291270 11.586872 6.892329 11 12 13 14 15 11 C 0.000000 12 C 2.530627 0.000000 13 C 3.322024 1.550940 0.000000 14 C 4.769535 2.550476 1.560904 0.000000 15 C 5.817807 3.911312 2.545306 1.531938 0.000000 16 C 5.427025 2.966393 2.529876 1.503707 2.487911 17 C 7.309065 4.873348 4.865703 3.910190 4.626078 18 C 6.558616 4.301100 4.273077 3.679716 4.417680 19 C 9.799715 8.606062 8.851622 8.937368 9.497654 20 C 7.109786 5.161456 5.249103 4.940750 5.611987 21 C 8.410110 6.448683 6.600776 6.165183 6.788612 22 C 9.147630 7.426272 7.632103 7.362188 7.959264 23 C 8.756899 7.353669 7.565674 7.563289 8.151788 24 C 7.513919 6.254841 6.421157 6.606323 7.205328 25 C 6.604098 5.060799 5.158663 5.242036 5.889485 26 C 3.220565 2.496365 1.521012 2.543343 3.014083 27 C 3.525946 3.547713 2.534055 3.643058 3.702310 28 C 4.172667 4.674923 3.806988 4.799605 4.727848 29 C 4.541446 5.029701 4.346670 5.153570 5.181617 30 C 4.302289 4.351585 3.843560 4.445368 4.714590 31 C 3.654861 3.082976 2.555442 3.135624 3.661865 32 H 3.123126 4.447222 5.166367 6.563489 7.509216 33 H 1.082877 2.864891 3.506697 4.846645 5.838142 34 H 4.139078 2.572951 1.916060 2.545381 3.150907 35 H 4.950094 2.772439 2.167281 1.094286 2.150092 36 H 8.270149 5.854132 5.931136 4.944821 5.610987 37 H 8.984689 6.851023 6.990561 6.339214 6.941087 38 H 10.174260 8.420150 8.649433 8.298434 8.874948 39 H 7.425996 6.512181 6.677001 7.078418 7.646654 40 H 5.666044 4.268920 4.296133 4.609619 5.267813 41 H 3.770732 3.790526 2.728336 3.882928 3.839553 42 H 5.363251 6.072398 5.430069 6.208542 6.157406 43 H 4.992506 5.031666 4.690407 5.118091 5.432803 44 H 2.760467 1.093923 2.186360 2.853331 4.256279 45 H 3.321285 1.091424 2.185576 2.731416 4.167753 46 H 5.938987 4.192514 2.759020 2.163589 1.092648 47 H 6.797189 4.719572 3.504267 2.176987 1.092718 48 H 5.803537 4.239319 2.810390 2.175599 1.093248 16 17 18 19 20 16 C 0.000000 17 C 2.433935 0.000000 18 C 2.232018 1.375117 0.000000 19 C 7.739505 6.617957 5.699135 0.000000 20 C 3.592135 2.537286 1.463711 4.235463 0.000000 21 C 4.730397 3.017544 2.498926 3.716878 1.403599 22 C 5.982534 4.398686 3.769326 2.452846 2.425947 23 C 6.330774 5.217660 4.273999 1.425139 2.810334 24 C 5.534579 4.957463 3.762552 2.453418 2.426339 25 C 4.150127 3.780831 2.486684 3.719124 1.402835 26 C 3.873198 6.278636 5.769839 10.258802 6.756333 27 C 4.907499 7.294845 6.621577 10.610681 7.442511 28 C 6.164782 8.582709 7.975186 11.958780 8.826403 29 C 6.600526 9.018364 8.584998 12.927175 9.570982 30 C 5.876693 8.225397 7.953933 12.649773 9.056035 31 C 4.522858 6.860307 6.584306 11.376762 7.703379 32 H 6.683473 7.978135 6.862371 8.058400 6.752793 33 H 5.717599 7.734475 7.127286 10.765476 7.838236 34 H 2.547306 4.336635 3.301059 7.132382 3.874713 35 H 2.112049 4.255707 4.313035 9.753528 5.664910 36 H 3.492970 1.080143 2.216187 6.614574 2.942000 37 H 4.846907 2.711448 2.726206 4.581431 2.163284 38 H 6.875483 5.056465 4.643976 2.671571 3.409801 39 H 6.172252 5.901634 4.632916 2.674549 3.409405 40 H 3.763639 4.060619 2.689916 4.592084 2.151381 41 H 4.938251 7.213937 6.379575 9.927290 7.031758 42 H 7.668433 10.085461 9.666584 13.959327 10.649630 43 H 6.511186 8.767671 8.630131 13.489670 9.797275 44 H 3.411408 5.254409 4.938250 9.491727 5.927446 45 H 2.545461 4.025225 3.423688 7.719882 4.227883 46 H 2.779997 4.761116 4.294894 8.903671 5.281362 47 H 2.702180 4.407506 4.478840 9.731131 5.747409 48 H 3.442403 5.664555 5.466816 10.473094 6.649453 21 22 23 24 25 21 C 0.000000 22 C 1.382847 0.000000 23 C 2.414183 1.403915 0.000000 24 C 2.784463 2.422358 1.402098 0.000000 25 C 2.410861 2.785155 2.414760 1.384964 0.000000 26 C 8.113681 9.132107 9.009354 7.810677 6.597251 27 C 8.834246 9.738686 9.450981 8.165592 7.070335 28 C 10.216383 11.125058 10.820434 9.520109 8.448110 29 C 10.935290 11.931599 11.733567 10.475855 9.331793 30 C 10.371153 11.451666 11.390330 10.210178 8.986608 31 C 9.004538 10.102756 10.090607 8.951359 7.695097 32 H 7.904752 8.179396 7.374500 6.114004 5.752558 33 H 9.142795 9.973481 9.670770 8.446812 7.454717 34 H 5.274716 6.133957 5.898543 4.686226 3.495709 35 H 6.804077 8.059381 8.360963 7.467184 6.092357 36 H 2.903632 4.233567 5.286089 5.309480 4.317014 37 H 1.085993 2.130479 3.391668 3.870379 3.401104 38 H 2.146691 1.084964 2.156274 3.404233 3.870102 39 H 3.869313 3.404937 2.155371 1.084865 2.147441 40 H 3.393435 3.869182 3.396657 2.141160 1.084134 41 H 8.427122 9.229198 8.832405 7.512013 6.510570 42 H 12.016296 13.004710 12.783839 11.510928 10.387866 43 H 11.070315 12.195559 12.206774 11.068696 9.819317 44 H 7.135696 8.181424 8.219818 7.196576 5.984678 45 H 5.458383 6.440980 6.444316 5.440060 4.235283 46 H 6.486802 7.547087 7.615182 6.621361 5.386042 47 H 6.771810 8.004898 8.363887 7.563462 6.244743 48 H 7.857332 9.012106 9.146369 8.136401 6.838745 26 27 28 29 30 26 C 0.000000 27 C 1.395818 0.000000 28 C 2.409237 1.387231 0.000000 29 C 2.826641 2.431148 1.387407 0.000000 30 C 2.445954 2.790240 2.385172 1.390721 0.000000 31 C 1.396234 2.381774 2.723939 2.394003 1.385277 32 H 5.602322 5.529210 6.351553 7.157502 7.214575 33 H 3.006767 3.380411 3.748173 3.812992 3.474008 34 H 3.187244 3.606227 4.992832 5.872462 5.628218 35 H 2.753976 4.039780 5.000393 5.054892 4.099269 36 H 7.335094 8.371433 9.652163 10.055817 9.218939 37 H 8.493461 9.322227 10.686327 11.310033 10.646671 38 H 10.157322 10.795530 12.182412 12.967232 12.451221 39 H 7.962752 8.156981 9.464719 10.498515 10.356422 40 H 5.671312 6.059788 7.427237 8.349977 8.079337 41 H 2.147128 1.082575 2.149993 3.407446 3.872681 42 H 3.910219 3.405699 2.146736 1.083846 2.165057 43 H 3.412354 3.873820 3.383629 2.165793 1.084174 44 H 2.694074 3.919925 4.833212 4.878762 3.958208 45 H 3.450913 4.477665 5.685796 6.092321 5.385260 46 H 3.340036 3.701103 4.820186 5.536729 5.303718 47 H 4.022706 4.761282 5.708413 6.047897 5.486682 48 H 2.681498 3.218544 3.999270 4.338645 3.952576 31 32 33 34 35 31 C 0.000000 32 H 6.488505 0.000000 33 H 3.045480 4.157780 0.000000 34 H 4.424788 4.708728 4.733898 0.000000 35 H 2.821457 7.114470 4.828244 3.538494 0.000000 36 H 7.859202 8.829610 8.701632 5.380287 5.199434 37 H 9.269084 8.754196 9.634524 5.868481 6.855862 38 H 11.091457 9.179473 10.991432 7.193006 8.947899 39 H 9.167283 5.640968 8.416373 4.891544 7.982061 40 H 6.831104 4.902905 6.523825 2.554490 5.515985 41 H 3.369675 5.133578 3.913771 3.168175 4.523278 42 H 3.388926 7.931838 4.570928 6.926169 6.064882 43 H 2.135428 8.025458 4.050797 6.547405 4.570467 44 H 2.741441 5.162463 2.729846 3.588675 2.634554 45 H 4.069939 4.588994 3.814800 2.505636 3.041956 46 H 4.291246 7.221387 6.112026 2.722575 3.056681 47 H 4.474267 8.473107 6.794178 3.979061 2.519883 48 H 3.132220 7.774763 5.655041 3.798458 2.473574 36 37 38 39 40 36 H 0.000000 37 H 2.232794 0.000000 38 H 4.679777 2.455385 0.000000 39 H 6.332871 4.955210 4.299189 0.000000 40 H 4.803017 4.298999 4.954132 2.470784 0.000000 41 H 8.292272 9.005790 10.298638 7.418327 5.472255 42 H 11.117764 12.391790 14.043598 11.497311 9.393480 43 H 9.710617 11.273499 13.167790 11.260738 8.953153 44 H 6.171341 7.415860 9.127748 7.508503 5.271131 45 H 4.956402 5.851104 7.409510 5.809441 3.588653 46 H 5.757023 6.762790 8.489973 6.986475 4.730596 47 H 5.276004 6.766798 8.837777 8.118613 5.784811 48 H 6.645257 8.024533 9.944377 8.499110 6.130383 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.956312 2.526740 0.000000 44 H 4.415310 5.870907 4.437307 0.000000 45 H 4.566090 7.145070 6.025702 1.775850 0.000000 46 H 3.525990 6.505823 6.142887 4.770290 4.380674 47 H 4.916202 6.977289 6.076143 4.965531 4.826401 48 H 3.554586 5.247961 4.660947 4.446199 4.733020 46 47 48 46 H 0.000000 47 H 1.775592 0.000000 48 H 1.770521 1.770384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372119 0.0755392 0.0645680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2612854809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3134.2565988152 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.064170 -0.094245 0.122732 Rot= 0.999991 0.003792 -0.001158 0.001358 Ang= 0.48 deg. B after Tr= 0.139396 -0.102691 0.115576 Rot= 0.999986 0.003812 0.001719 -0.003343 Ang= 0.61 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27457533 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000480908 -0.001310017 0.000113141 2 9 -0.000327984 -0.000271215 -0.000257778 3 9 0.000040530 -0.000014453 -0.000028743 4 8 -0.000658439 0.000253476 0.000919008 5 7 0.000913020 0.000780304 0.000538619 6 7 0.000008629 -0.000298860 -0.000529214 7 7 -0.000007086 -0.000666559 0.000247117 8 7 0.001367459 -0.000683700 -0.001120155 9 7 0.000724116 0.000293373 -0.000646713 10 6 -0.000212268 0.000740102 0.000250278 11 6 -0.000029229 -0.000432852 -0.000304643 12 6 -0.000653203 0.000869659 -0.000059209 13 6 0.000136414 -0.000825181 -0.000223453 14 6 0.000305661 -0.000171891 -0.000468080 15 6 0.000170097 0.000138288 0.000813922 16 6 -0.000170647 0.000284715 0.000015948 17 6 0.000345002 0.001172339 0.000272063 18 6 -0.000373773 0.000448681 -0.001143507 19 6 -0.001642450 -0.000588733 0.001528536 20 6 -0.000065554 -0.000419690 0.000489753 21 6 -0.000080850 0.000028463 -0.000223518 22 6 0.000381826 -0.000550702 0.000480347 23 6 0.000892568 0.000423780 -0.000837684 24 6 -0.000518012 -0.000053264 0.000003862 25 6 -0.000067320 0.000518201 -0.000331788 26 6 -0.000540874 -0.000271758 -0.000142736 27 6 -0.000523015 -0.000135060 0.000072033 28 6 0.000042690 -0.000122795 -0.000048884 29 6 0.000038267 0.000128891 0.000023290 30 6 0.000081285 -0.000066024 0.000044834 31 6 -0.000120337 -0.000081708 0.000044321 32 1 0.000164835 -0.000055612 -0.000012556 33 1 0.000240815 0.000419765 0.000293746 34 1 0.000905870 -0.000329943 0.000147065 35 1 -0.000571355 0.000691235 -0.000079334 36 1 -0.000171949 0.000096748 0.000221254 37 1 -0.000240678 -0.000025319 -0.000218675 38 1 0.000068690 -0.000011566 0.000075567 39 1 0.000041343 0.000032235 -0.000040863 40 1 0.000105555 0.000525616 -0.000478671 41 1 0.000117859 0.000003058 0.000099113 42 1 0.000038936 -0.000028961 -0.000021901 43 1 -0.000028107 0.000006521 0.000002610 44 1 0.000371563 -0.000710005 0.000526418 45 1 0.000122406 -0.000045863 -0.000116291 46 1 -0.000175440 0.000050515 -0.000062967 47 1 -0.000065864 -0.000055396 -0.000045544 48 1 0.000099904 0.000321157 0.000220060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642450 RMS 0.000469076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367095 RMS 0.000473271 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 16 12 18 DE= -5.53D-04 DEPred=-8.00D-05 R= 6.91D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 3.8293D-01 1.6935D+00 Trust test= 6.91D+00 RLast= 5.65D-01 DXMaxT set to 3.83D-01 ITU= 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01144 0.00100 0.00254 0.00350 0.00389 Eigenvalues --- 0.00840 0.01040 0.01199 0.01376 0.01475 Eigenvalues --- 0.01669 0.01754 0.01808 0.01835 0.01947 Eigenvalues --- 0.02033 0.02063 0.02077 0.02132 0.02150 Eigenvalues --- 0.02156 0.02175 0.02177 0.02199 0.02204 Eigenvalues --- 0.02216 0.02225 0.02229 0.02235 0.02247 Eigenvalues --- 0.02252 0.02257 0.02317 0.02427 0.02475 Eigenvalues --- 0.02534 0.03120 0.03595 0.04361 0.04658 Eigenvalues --- 0.05026 0.05388 0.05538 0.05580 0.05674 Eigenvalues --- 0.05879 0.07025 0.08978 0.09410 0.12424 Eigenvalues --- 0.15317 0.15889 0.15951 0.15986 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16009 0.16029 0.16092 0.16533 0.17551 Eigenvalues --- 0.19293 0.19400 0.20038 0.20551 0.22162 Eigenvalues --- 0.22435 0.22931 0.23262 0.23521 0.23655 Eigenvalues --- 0.23687 0.23951 0.24122 0.24695 0.24787 Eigenvalues --- 0.24995 0.25026 0.25240 0.25801 0.26252 Eigenvalues --- 0.27166 0.28807 0.29612 0.29871 0.30237 Eigenvalues --- 0.31474 0.33573 0.33989 0.34425 0.34489 Eigenvalues --- 0.34564 0.34580 0.34628 0.35250 0.35368 Eigenvalues --- 0.35392 0.35416 0.35484 0.35526 0.35552 Eigenvalues --- 0.35656 0.35875 0.35968 0.37158 0.37511 Eigenvalues --- 0.39218 0.41484 0.41776 0.42274 0.42444 Eigenvalues --- 0.43313 0.44958 0.45128 0.45729 0.46310 Eigenvalues --- 0.46489 0.46776 0.46803 0.47150 0.47674 Eigenvalues --- 0.47813 0.48275 0.48829 0.50465 0.51886 Eigenvalues --- 0.52604 0.53311 0.56522 0.57202 0.58225 Eigenvalues --- 0.61362 0.66515 1.22408 RFO step: Lambda=-1.27510699D-02 EMin=-1.14374878D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.383) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.16895396 RMS(Int)= 0.01320135 Iteration 2 RMS(Cart)= 0.02590808 RMS(Int)= 0.00198975 Iteration 3 RMS(Cart)= 0.00199305 RMS(Int)= 0.00023679 Iteration 4 RMS(Cart)= 0.00000735 RMS(Int)= 0.00023671 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30299 0.00041 0.00000 0.00363 0.00358 3.30658 R2 3.24080 -0.00044 0.00000 -0.01594 -0.01603 3.22477 R3 2.57222 0.00002 0.00000 -0.00217 -0.00217 2.57005 R4 2.53760 0.00005 0.00000 0.00048 0.00048 2.53808 R5 2.65925 0.00034 0.00000 0.00234 0.00234 2.66159 R6 1.83654 0.00020 0.00000 -0.00147 -0.00147 1.83506 R7 2.56856 -0.00003 0.00000 0.00428 0.00426 2.57282 R8 2.55427 0.00002 0.00000 0.00090 0.00102 2.55529 R9 2.72412 0.00118 0.00000 0.01782 0.01782 2.74194 R10 2.50593 -0.00016 0.00000 -0.00340 -0.00352 2.50242 R11 2.56856 -0.00053 0.00000 -0.00834 -0.00841 2.56015 R12 2.49448 0.00003 0.00000 0.00016 0.00025 2.49473 R13 2.46453 -0.00059 0.00000 -0.00266 -0.00258 2.46195 R14 2.60560 -0.00076 0.00000 -0.00417 -0.00407 2.60153 R15 2.20835 -0.00004 0.00000 -0.00125 -0.00125 2.20710 R16 2.04263 0.00015 0.00000 0.00286 0.00286 2.04549 R17 2.04634 -0.00015 0.00000 -0.00313 -0.00313 2.04321 R18 2.93085 0.00107 0.00000 0.00759 0.00759 2.93844 R19 2.06721 -0.00085 0.00000 -0.00710 -0.00710 2.06012 R20 2.06249 -0.00011 0.00000 -0.00031 -0.00031 2.06219 R21 2.94968 -0.00063 0.00000 -0.02401 -0.02401 2.92567 R22 2.87430 -0.00018 0.00000 -0.01202 -0.01202 2.86228 R23 2.89494 -0.00095 0.00000 -0.01182 -0.01182 2.88312 R24 2.84160 -0.00179 0.00000 -0.02145 -0.02145 2.82014 R25 2.06790 0.00089 0.00000 0.01134 0.01134 2.07924 R26 2.06481 -0.00018 0.00000 -0.00188 -0.00188 2.06292 R27 2.06494 0.00008 0.00000 0.00185 0.00185 2.06678 R28 2.06594 -0.00010 0.00000 -0.00057 -0.00057 2.06537 R29 2.59859 -0.00003 0.00000 0.00014 0.00014 2.59873 R30 2.04117 0.00024 0.00000 0.00216 0.00216 2.04333 R31 2.76601 -0.00049 0.00000 -0.00482 -0.00482 2.76119 R32 2.69312 0.00002 0.00000 -0.00259 -0.00259 2.69054 R33 2.65242 -0.00007 0.00000 0.00373 0.00374 2.65616 R34 2.65097 -0.00009 0.00000 -0.00479 -0.00479 2.64619 R35 2.61320 0.00038 0.00000 0.00110 0.00110 2.61430 R36 2.05223 0.00019 0.00000 0.00175 0.00175 2.05397 R37 2.65301 -0.00010 0.00000 -0.00142 -0.00142 2.65159 R38 2.05029 0.00005 0.00000 0.00069 0.00069 2.05097 R39 2.64958 0.00036 0.00000 0.00435 0.00435 2.65393 R40 2.61720 0.00007 0.00000 0.00248 0.00248 2.61968 R41 2.05010 0.00005 0.00000 0.00147 0.00147 2.05157 R42 2.04872 0.00066 0.00000 0.00990 0.00990 2.05862 R43 2.63771 -0.00028 0.00000 -0.00557 -0.00557 2.63215 R44 2.63850 0.00008 0.00000 -0.00374 -0.00374 2.63476 R45 2.62149 -0.00006 0.00000 -0.00118 -0.00117 2.62031 R46 2.04577 0.00011 0.00000 0.00268 0.00268 2.04845 R47 2.62182 -0.00003 0.00000 0.00074 0.00074 2.62256 R48 2.62808 0.00009 0.00000 0.00218 0.00218 2.63026 R49 2.04817 0.00001 0.00000 0.00017 0.00017 2.04834 R50 2.61780 0.00006 0.00000 0.00026 0.00026 2.61806 R51 2.04879 0.00002 0.00000 0.00069 0.00069 2.04948 A1 1.55877 -0.00066 0.00000 -0.00787 -0.00900 1.54977 A2 1.84724 0.00165 0.00000 0.05089 0.05089 1.89813 A3 1.91431 -0.00020 0.00000 -0.00395 -0.00402 1.91030 A4 2.09707 -0.00086 0.00000 -0.02831 -0.02849 2.06858 A5 2.26696 0.00105 0.00000 0.02853 0.02811 2.29507 A6 1.77245 0.00025 0.00000 0.00452 0.00440 1.77686 A7 1.77782 0.00029 0.00000 0.00767 0.00782 1.78564 A8 1.96457 -0.00111 0.00000 -0.02796 -0.02856 1.93602 A9 2.02636 -0.00018 0.00000 -0.00449 -0.00475 2.02161 A10 2.11274 0.00012 0.00000 0.00388 0.00374 2.11648 A11 2.14400 0.00006 0.00000 0.00104 0.00089 2.14489 A12 1.93372 -0.00016 0.00000 -0.00398 -0.00428 1.92944 A13 2.13704 0.00042 0.00000 0.02002 0.01928 2.15632 A14 2.21242 -0.00025 0.00000 -0.01583 -0.01648 2.19593 A15 1.94738 0.00069 0.00000 0.03214 0.03151 1.97889 A16 1.90582 0.00017 0.00000 0.02790 0.02703 1.93284 A17 1.85941 -0.00054 0.00000 -0.03098 -0.03058 1.82883 A18 1.92537 0.00008 0.00000 0.00928 0.00808 1.93345 A19 1.92686 -0.00044 0.00000 -0.03901 -0.03880 1.88805 A20 1.89726 0.00001 0.00000 -0.00072 -0.00049 1.89676 A21 1.92352 -0.00104 0.00000 -0.01420 -0.01422 1.90931 A22 1.92030 0.00052 0.00000 0.01125 0.01115 1.93145 A23 1.85922 0.00019 0.00000 -0.00287 -0.00279 1.85643 A24 1.92143 0.00035 0.00000 -0.00698 -0.00684 1.91459 A25 1.89724 0.00127 0.00000 0.03495 0.03498 1.93222 A26 1.94117 -0.00131 0.00000 -0.02194 -0.02190 1.91927 A27 1.93317 0.00029 0.00000 0.00342 0.00300 1.93617 A28 1.94198 -0.00114 0.00000 -0.01389 -0.01407 1.92791 A29 1.88729 0.00042 0.00000 0.02056 0.02057 1.90785 A30 1.92124 0.00027 0.00000 -0.02511 -0.02523 1.89601 A31 1.89833 -0.00026 0.00000 0.00259 0.00256 1.90089 A32 1.88023 0.00044 0.00000 0.01401 0.01409 1.89432 A33 1.91840 0.00020 0.00000 0.00370 0.00367 1.92207 A34 1.93687 0.00017 0.00000 0.00815 0.00814 1.94501 A35 1.93438 -0.00062 0.00000 -0.01988 -0.01988 1.91450 A36 1.89683 -0.00008 0.00000 0.00082 0.00077 1.89760 A37 1.88822 0.00015 0.00000 0.00427 0.00425 1.89247 A38 1.88792 0.00019 0.00000 0.00319 0.00322 1.89114 A39 1.98099 0.00100 0.00000 0.02024 0.01945 2.00044 A40 2.11959 0.00136 0.00000 -0.01700 -0.01693 2.10265 A41 2.18196 -0.00237 0.00000 -0.00457 -0.00455 2.17741 A42 1.93468 -0.00007 0.00000 -0.00080 -0.00158 1.93310 A43 2.10315 -0.00004 0.00000 -0.00675 -0.00655 2.09660 A44 2.24471 0.00012 0.00000 0.00856 0.00875 2.25346 A45 1.98550 0.00084 0.00000 0.01801 0.01752 2.00302 A46 2.08664 -0.00066 0.00000 0.00530 0.00554 2.09218 A47 2.21092 -0.00019 0.00000 -0.02341 -0.02317 2.18775 A48 2.11635 0.00018 0.00000 -0.00233 -0.00233 2.11402 A49 2.09999 -0.00078 0.00000 -0.00383 -0.00383 2.09616 A50 2.06681 0.00059 0.00000 0.00616 0.00617 2.07298 A51 2.11291 -0.00010 0.00000 0.00362 0.00358 2.11648 A52 2.09668 -0.00020 0.00000 -0.00355 -0.00359 2.09309 A53 2.07358 0.00030 0.00000 -0.00017 -0.00022 2.07336 A54 2.09548 -0.00029 0.00000 -0.00708 -0.00710 2.08838 A55 2.10154 0.00023 0.00000 0.00506 0.00506 2.10660 A56 2.08615 0.00006 0.00000 0.00206 0.00205 2.08820 A57 2.09835 -0.00073 0.00000 -0.01203 -0.01203 2.08632 A58 2.10140 0.00058 0.00000 0.01117 0.01117 2.11257 A59 2.08344 0.00015 0.00000 0.00086 0.00084 2.08428 A60 2.09594 0.00023 0.00000 0.00769 0.00768 2.10362 A61 2.08747 -0.00008 0.00000 -0.00447 -0.00446 2.08301 A62 2.09976 -0.00015 0.00000 -0.00323 -0.00323 2.09654 A63 2.11177 -0.00058 0.00000 -0.01120 -0.01121 2.10056 A64 2.08089 0.00021 0.00000 0.00469 0.00467 2.08556 A65 2.09040 0.00037 0.00000 0.00639 0.00638 2.09678 A66 2.10437 -0.00075 0.00000 -0.01633 -0.01637 2.08801 A67 2.13391 0.00070 0.00000 0.01156 0.01153 2.14544 A68 2.04362 0.00006 0.00000 0.00546 0.00543 2.04906 A69 2.09302 0.00018 0.00000 0.00190 0.00189 2.09490 A70 2.08632 -0.00012 0.00000 -0.00471 -0.00474 2.08158 A71 2.10377 -0.00006 0.00000 0.00266 0.00263 2.10640 A72 2.07264 0.00005 0.00000 0.00267 0.00267 2.07531 A73 2.07469 0.00006 0.00000 0.00136 0.00135 2.07604 A74 2.13586 -0.00011 0.00000 -0.00403 -0.00403 2.13183 A75 2.06488 -0.00003 0.00000 0.00017 0.00015 2.06504 A76 2.09636 -0.00004 0.00000 -0.00185 -0.00186 2.09451 A77 2.12194 0.00007 0.00000 0.00170 0.00170 2.12363 A78 2.07996 0.00010 0.00000 0.00266 0.00265 2.08261 A79 2.12271 -0.00004 0.00000 -0.00160 -0.00160 2.12112 A80 2.08051 -0.00006 0.00000 -0.00106 -0.00105 2.07946 A81 2.08197 0.00027 0.00000 0.00236 0.00236 2.08433 A82 2.05209 -0.00007 0.00000 0.00386 0.00385 2.05594 A83 2.14903 -0.00019 0.00000 -0.00615 -0.00615 2.14288 A84 3.11287 0.00222 0.00000 0.35226 0.35226 3.46514 A85 3.14252 0.00002 0.00000 -0.00059 -0.00059 3.14192 D1 -0.01207 0.00053 0.00000 0.07477 0.07545 0.06338 D2 3.09266 0.00043 0.00000 0.03703 0.03738 3.13004 D3 0.01930 -0.00044 0.00000 -0.07081 -0.07004 -0.05074 D4 3.12553 -0.00025 0.00000 -0.04284 -0.04249 3.08304 D5 1.09410 -0.00051 0.00000 -0.07981 -0.07980 1.01430 D6 -1.02794 -0.00061 0.00000 -0.06918 -0.06920 -1.09714 D7 -3.13391 0.00056 0.00000 -0.04738 -0.04738 3.10189 D8 0.01016 0.00017 0.00000 0.02984 0.02986 0.04003 D9 3.05631 0.00022 0.00000 -0.00491 -0.00375 3.05256 D10 -0.01473 -0.00006 0.00000 -0.01868 -0.01860 -0.03333 D11 3.12334 0.00017 0.00000 0.04030 0.04069 -3.11916 D12 -3.04872 0.00003 0.00000 0.02489 0.02536 -3.02336 D13 0.08934 0.00026 0.00000 0.08387 0.08465 0.17399 D14 -1.58997 0.00053 0.00000 0.04056 0.04086 -1.54911 D15 2.56027 -0.00016 0.00000 -0.01154 -0.01209 2.54818 D16 0.51419 0.00004 0.00000 -0.00814 -0.00817 0.50602 D17 1.43441 0.00048 0.00000 -0.00516 -0.00467 1.42974 D18 -0.69853 -0.00020 0.00000 -0.05726 -0.05762 -0.75615 D19 -2.74461 -0.00001 0.00000 -0.05386 -0.05371 -2.79831 D20 -0.00284 -0.00023 0.00000 -0.03312 -0.03310 -0.03594 D21 3.12517 0.00006 0.00000 0.00181 0.00185 3.12702 D22 -0.00555 0.00020 0.00000 0.02269 0.02268 0.01713 D23 -3.13329 -0.00010 0.00000 -0.01295 -0.01292 3.13698 D24 0.01186 -0.00007 0.00000 -0.00140 -0.00142 0.01044 D25 -3.12602 -0.00031 0.00000 -0.06362 -0.06244 3.09472 D26 0.00128 -0.00048 0.00000 -0.05729 -0.05739 -0.05611 D27 -3.10192 -0.00047 0.00000 -0.01770 -0.01718 -3.11910 D28 0.01415 0.00015 0.00000 0.00139 0.00129 0.01544 D29 -3.11126 0.00021 0.00000 0.00731 0.00738 -3.10388 D30 0.86006 -0.00053 0.00000 -0.06367 -0.06390 0.79616 D31 2.98143 -0.00033 0.00000 -0.06348 -0.06363 2.91780 D32 -1.17151 -0.00091 0.00000 -0.07250 -0.07263 -1.24413 D33 2.98172 0.00022 0.00000 -0.00002 0.00002 2.98174 D34 -1.18010 0.00042 0.00000 0.00017 0.00029 -1.17981 D35 0.95015 -0.00016 0.00000 -0.00885 -0.00871 0.94144 D36 -1.20414 -0.00000 0.00000 -0.02007 -0.02006 -1.22420 D37 0.91723 0.00020 0.00000 -0.01988 -0.01979 0.89744 D38 3.04748 -0.00038 0.00000 -0.02889 -0.02879 3.01869 D39 -1.00669 -0.00016 0.00000 -0.01353 -0.01348 -1.02018 D40 1.13639 -0.00041 0.00000 -0.05306 -0.05307 1.08332 D41 -3.08521 -0.00027 0.00000 -0.03135 -0.03142 -3.11663 D42 -3.12998 0.00056 0.00000 0.00140 0.00150 -3.12848 D43 -0.98690 0.00032 0.00000 -0.03812 -0.03808 -1.02498 D44 1.07468 0.00045 0.00000 -0.01642 -0.01643 1.05825 D45 1.04919 -0.00041 0.00000 -0.02351 -0.02349 1.02570 D46 -3.09091 -0.00066 0.00000 -0.06304 -0.06307 3.12920 D47 -1.02933 -0.00052 0.00000 -0.04133 -0.04143 -1.07075 D48 -0.05026 -0.00003 0.00000 -0.01509 -0.01512 -0.06538 D49 -3.13594 -0.00024 0.00000 -0.03031 -0.03031 3.11694 D50 2.02220 -0.00049 0.00000 -0.01508 -0.01496 2.00724 D51 -1.06348 -0.00069 0.00000 -0.03029 -0.03015 -1.09363 D52 -2.14278 -0.00004 0.00000 -0.01455 -0.01468 -2.15746 D53 1.05473 -0.00025 0.00000 -0.02977 -0.02987 1.02486 D54 1.00303 -0.00058 0.00000 -0.02399 -0.02397 0.97906 D55 3.10174 -0.00044 0.00000 -0.01531 -0.01526 3.08648 D56 -1.08337 -0.00050 0.00000 -0.01911 -0.01909 -1.10246 D57 -1.15204 0.00048 0.00000 0.00881 0.00879 -1.14325 D58 0.94667 0.00062 0.00000 0.01749 0.01750 0.96417 D59 3.04475 0.00056 0.00000 0.01370 0.01368 3.05842 D60 3.07488 -0.00005 0.00000 0.00480 0.00478 3.07965 D61 -1.10960 0.00009 0.00000 0.01349 0.01349 -1.09611 D62 0.98848 0.00003 0.00000 0.00969 0.00966 0.99814 D63 2.59914 0.00052 0.00000 0.14886 0.14865 2.74779 D64 -0.58373 0.00049 0.00000 0.10709 0.10700 -0.47673 D65 -1.53412 0.00029 0.00000 0.12594 0.12608 -1.40805 D66 1.56620 0.00026 0.00000 0.08417 0.08442 1.65062 D67 0.53330 0.00039 0.00000 0.12320 0.12309 0.65640 D68 -2.64956 0.00036 0.00000 0.08143 0.08144 -2.56812 D69 -0.02303 0.00025 0.00000 0.05504 0.05509 0.03206 D70 3.10102 0.00018 0.00000 0.04897 0.04895 -3.13322 D71 -3.12562 0.00005 0.00000 0.02461 0.02480 -3.10083 D72 -0.00158 -0.00002 0.00000 0.01854 0.01866 0.01709 D73 -3.05090 0.00067 0.00000 0.14922 0.14920 -2.90170 D74 0.09993 0.00075 0.00000 0.14858 0.14856 0.24849 D75 0.10915 0.00073 0.00000 0.15552 0.15553 0.26469 D76 -3.02320 0.00081 0.00000 0.15487 0.15489 -2.86831 D77 -3.13372 -0.00000 0.00000 -0.00676 -0.00677 -3.14049 D78 0.01435 0.00010 0.00000 0.01139 0.01138 0.02573 D79 -0.00119 -0.00009 0.00000 -0.00618 -0.00619 -0.00738 D80 -3.13630 0.00002 0.00000 0.01198 0.01196 -3.12434 D81 3.13485 -0.00006 0.00000 -0.00399 -0.00400 3.13084 D82 0.01010 0.00009 0.00000 0.00462 0.00462 0.01472 D83 0.00223 0.00002 0.00000 -0.00457 -0.00459 -0.00236 D84 -3.12252 0.00017 0.00000 0.00404 0.00404 -3.11848 D85 -0.00271 0.00012 0.00000 0.01492 0.01493 0.01221 D86 -3.13850 0.00003 0.00000 0.00554 0.00556 -3.13294 D87 3.13248 0.00001 0.00000 -0.00301 -0.00303 3.12945 D88 -0.00330 -0.00008 0.00000 -0.01240 -0.01241 -0.01571 D89 -3.13525 -0.00013 0.00000 -0.01924 -0.01918 3.12876 D90 0.00558 -0.00008 0.00000 -0.01290 -0.01289 -0.00731 D91 0.00059 -0.00003 0.00000 -0.00993 -0.00990 -0.00931 D92 3.14142 0.00001 0.00000 -0.00359 -0.00361 3.13781 D93 3.13627 0.00006 0.00000 0.00862 0.00866 -3.13825 D94 -0.00807 0.00001 0.00000 0.00603 0.00606 -0.00200 D95 -0.00456 0.00001 0.00000 0.00228 0.00229 -0.00227 D96 3.13430 -0.00004 0.00000 -0.00031 -0.00032 3.13398 D97 0.00065 0.00002 0.00000 0.00644 0.00646 0.00711 D98 3.12530 -0.00013 0.00000 -0.00223 -0.00224 3.12306 D99 -3.13818 0.00007 0.00000 0.00905 0.00908 -3.12910 D100 -0.01353 -0.00008 0.00000 0.00038 0.00038 -0.01314 D101 -3.09049 -0.00004 0.00000 -0.00387 -0.00376 -3.09425 D102 0.03736 -0.00015 0.00000 -0.01659 -0.01648 0.02088 D103 -0.00200 0.00018 0.00000 0.01082 0.01084 0.00884 D104 3.12585 0.00007 0.00000 -0.00191 -0.00188 3.12397 D105 -0.03712 -0.00022 0.00000 -0.00344 -0.00333 -0.04044 D106 3.08906 0.00000 0.00000 0.00229 0.00244 3.09150 D107 -3.12464 -0.00040 0.00000 -0.01748 -0.01753 3.14102 D108 0.00154 -0.00017 0.00000 -0.01175 -0.01176 -0.01022 D109 3.14135 -0.00008 0.00000 -0.00378 -0.00378 3.13757 D110 0.00141 -0.00006 0.00000 -0.00145 -0.00141 -0.00001 D111 0.01364 0.00004 0.00000 0.00913 0.00918 0.02282 D112 -3.12631 0.00006 0.00000 0.01146 0.01155 -3.11476 D113 -3.14014 -0.00007 0.00000 -0.00534 -0.00530 3.13775 D114 -0.00188 0.00003 0.00000 0.00288 0.00290 0.00102 D115 -0.00020 -0.00009 0.00000 -0.00767 -0.00767 -0.00787 D116 3.13806 0.00002 0.00000 0.00055 0.00053 3.13859 D117 -0.00032 0.00010 0.00000 0.00690 0.00689 0.00656 D118 3.13861 0.00015 0.00000 0.00849 0.00850 -3.13608 D119 -3.13853 -0.00001 0.00000 -0.00144 -0.00145 -3.13998 D120 0.00040 0.00004 0.00000 0.00015 0.00016 0.00056 D121 3.12605 0.00025 0.00000 0.00849 0.00854 3.13459 D122 -0.00038 0.00003 0.00000 0.00286 0.00287 0.00249 D123 -0.01295 0.00021 0.00000 0.00694 0.00697 -0.00598 D124 -3.13938 -0.00002 0.00000 0.00131 0.00130 -3.13808 Item Value Threshold Converged? Maximum Force 0.002367 0.000002 NO RMS Force 0.000473 0.000001 NO Maximum Displacement 0.914873 0.000006 NO RMS Displacement 0.181534 0.000004 NO Predicted change in Energy=-5.084424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.094226 7.522896 6.486169 2 9 0 -2.031384 10.967848 2.980569 3 9 0 2.087012 9.425102 -0.207142 4 8 0 0.937740 8.201735 4.233350 5 7 0 1.396486 10.785757 5.196771 6 7 0 2.291631 10.202752 6.040831 7 7 0 3.310494 11.764919 4.747071 8 7 0 -0.514680 7.484473 6.435337 9 7 0 4.054719 5.249008 11.994857 10 6 0 3.407677 10.849291 5.740849 11 6 0 2.032974 11.693081 4.422116 12 6 0 0.045970 10.257624 5.146729 13 6 0 -0.130445 9.111514 4.110780 14 6 0 -1.484641 8.399059 4.346334 15 6 0 -1.678653 7.255552 3.355147 16 6 0 -1.549276 7.846051 5.730937 17 6 0 -2.261700 6.963118 7.866609 18 6 0 -0.902390 6.988998 7.659839 19 6 0 3.031863 5.384080 11.447482 20 6 0 0.108121 6.569017 8.628068 21 6 0 -0.238970 5.803708 9.754781 22 6 0 0.715176 5.405586 10.674010 23 6 0 2.054566 5.781900 10.491579 24 6 0 2.408508 6.551334 9.371298 25 6 0 1.447551 6.936154 8.449219 26 6 0 -0.069850 9.652969 2.697511 27 6 0 0.973945 9.271306 1.857916 28 6 0 1.068750 9.805380 0.581804 29 6 0 0.148578 10.723287 0.095274 30 6 0 -0.904039 11.104643 0.922241 31 6 0 -0.995247 10.567313 2.195949 32 1 0 4.336737 10.633695 6.252728 33 1 0 1.532634 12.303980 3.683534 34 1 0 0.953327 7.859081 5.141827 35 1 0 -2.303495 9.123088 4.220271 36 1 0 -2.812308 6.656815 8.745351 37 1 0 -1.270364 5.494737 9.903616 38 1 0 0.438175 4.807986 11.536612 39 1 0 3.443948 6.847861 9.235069 40 1 0 1.726186 7.547513 7.591699 41 1 0 1.719875 8.574569 2.222864 42 1 0 0.257621 11.120796 -0.907230 43 1 0 -1.655340 11.814273 0.593302 44 1 0 -0.674370 11.055866 4.966769 45 1 0 -0.129365 9.846602 6.142305 46 1 0 -0.842613 6.556571 3.419710 47 1 0 -2.607169 6.711249 3.549467 48 1 0 -1.719098 7.652869 2.337781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.028575 0.000000 3 F 8.675485 5.431643 0.000000 4 O 4.668273 4.246945 4.747149 0.000000 5 N 5.698711 4.085952 5.615202 2.795674 0.000000 6 N 6.032198 5.351545 6.299507 3.017296 1.361476 7 N 7.876526 5.682562 5.613900 4.311629 2.196455 8 N 2.580333 5.135145 7.393062 2.733630 4.010621 9 N 9.307181 12.288335 13.046088 8.869900 9.161646 10 C 7.341332 6.100540 6.257082 3.922077 2.084454 11 C 6.923796 4.372988 5.155258 3.663969 1.352200 12 C 4.374205 3.084164 5.789895 2.419958 1.450973 13 C 4.117060 2.887373 4.864145 1.408454 2.512765 14 C 2.817325 2.960223 5.877382 2.433030 3.836726 15 C 3.446537 3.747783 5.619349 2.917537 5.030945 16 C 1.749765 4.188385 7.139802 2.924812 4.195798 17 C 1.706477 6.321732 9.495163 4.997115 5.926460 18 C 2.542969 6.245114 8.761309 4.074020 5.076113 19 C 8.168116 11.335941 12.371454 8.022981 8.421636 20 C 3.968960 7.471376 9.493902 4.761049 5.587001 21 C 4.668181 8.704656 10.851940 6.133627 6.947732 22 C 6.044217 9.882884 11.680665 7.024962 7.707826 23 C 6.751624 10.000216 11.302062 6.802082 7.314823 24 C 6.288719 8.947607 10.005420 5.593344 6.031684 25 C 4.982526 7.633065 9.029749 4.431157 5.039888 26 C 5.295092 2.378370 3.625049 2.340966 3.111214 27 C 6.405285 3.629133 2.350965 2.605375 3.690536 28 C 7.576387 4.088549 1.343095 3.990317 4.729320 29 C 7.848683 3.624496 2.352502 4.909651 5.252280 30 C 6.970160 2.350815 3.611475 4.773099 4.864742 31 C 5.663937 1.360014 4.071831 3.671975 3.843571 32 H 8.059205 7.167401 6.946357 4.641712 3.127817 33 H 7.219513 3.870611 4.871615 4.181460 2.147889 34 H 4.278197 4.821200 5.687630 0.971074 2.960547 35 H 2.884470 2.239207 6.242575 3.369668 4.172275 36 H 2.435873 7.240688 10.574208 6.066942 6.881463 37 H 4.372510 8.857917 11.355491 6.659991 7.567125 38 H 6.734654 10.828135 12.726044 8.068750 8.766167 39 H 7.124594 9.277518 9.881235 5.755974 6.000581 40 H 4.945622 6.861527 8.029786 3.511148 4.041115 41 H 6.515931 4.513739 2.600601 2.189245 3.719954 42 H 8.879308 4.514190 2.590786 5.950550 6.218367 43 H 7.430491 2.560642 4.511546 5.746690 5.618133 44 H 4.543805 2.407120 6.087198 3.358998 2.101025 45 H 3.782625 3.856351 6.738358 2.736496 2.025900 46 H 3.925140 4.589704 5.474050 2.556997 5.104657 47 H 3.085485 4.332876 6.596396 3.905846 5.945123 48 H 4.372299 3.391133 4.909574 3.309566 5.262668 6 7 8 9 10 6 N 0.000000 7 N 2.269860 0.000000 8 N 3.926838 5.983679 0.000000 9 N 7.943455 9.774527 7.535581 0.000000 10 C 1.324221 1.354774 5.214327 8.419885 0.000000 11 C 2.215452 1.320156 5.315636 10.146918 2.083470 12 C 2.417731 3.617842 3.108891 9.383665 3.464697 13 C 3.283649 4.391524 2.863296 9.725905 4.265596 14 C 4.514959 5.872216 2.478149 9.955261 5.646511 15 C 5.626904 6.867564 3.300728 10.561361 6.669130 16 C 4.516928 6.320038 1.302807 8.796936 5.795769 17 C 5.878904 7.989878 2.317850 7.738071 7.194653 18 C 4.811567 7.003002 1.376671 6.811231 6.095988 19 C 7.280070 9.256795 6.489316 1.167946 7.910464 20 C 4.966441 7.232892 2.456423 5.352879 6.127304 21 C 6.288796 8.556395 3.730911 4.874566 7.407267 22 C 6.853055 9.072233 4.878593 3.594677 7.824294 23 C 6.277681 8.388876 5.094397 2.558208 7.076637 24 C 4.943534 7.026986 4.246840 3.359929 5.714100 25 C 4.145295 6.363445 2.864739 4.713314 5.146845 26 C 4.129969 4.481936 4.344145 11.083663 4.773498 27 C 4.483377 4.474905 5.134350 11.332591 4.846674 28 C 5.608415 5.120025 6.492896 12.646514 5.759867 29 C 6.341394 5.720307 7.150260 13.668421 6.519978 30 C 6.101286 5.729536 6.606925 13.471473 6.471096 31 C 5.071448 5.146055 5.263768 12.239490 5.659643 32 H 2.100731 2.144725 5.786812 7.876957 1.082429 33 H 3.247782 2.140674 5.915367 11.189801 3.140773 34 H 2.844654 4.579043 1.992121 7.962106 3.914590 35 H 5.059179 6.226849 3.285031 10.764737 6.157062 36 H 6.777779 8.920072 3.361589 7.726401 8.080353 37 H 7.055092 9.321448 4.069284 5.726270 8.239172 38 H 7.921010 10.136420 5.839052 3.672039 8.882915 39 H 4.773498 6.658634 4.890247 3.247430 5.312470 40 H 3.126534 5.328082 2.522425 5.485708 4.141835 41 H 4.189841 4.368069 4.891469 10.583133 4.516554 42 H 7.297640 6.458021 8.229980 14.675138 7.361624 43 H 6.917453 6.474236 7.360546 14.342348 7.284406 44 H 3.267809 4.053414 3.864847 10.270244 4.159926 45 H 2.449156 4.178427 2.411221 8.537962 3.698273 46 H 5.476166 6.792427 3.172152 9.961261 6.471483 47 H 6.511201 7.873536 3.647551 10.855575 7.622593 48 H 6.024984 6.928955 4.274218 11.505417 6.934104 11 12 13 14 15 11 C 0.000000 12 C 2.556128 0.000000 13 C 3.382574 1.554954 0.000000 14 C 4.819745 2.537255 1.548200 0.000000 15 C 5.882709 3.898272 2.532296 1.525681 0.000000 16 C 5.417118 2.949880 2.497876 1.492354 2.451491 17 C 7.258189 4.855601 4.823287 3.880474 4.558371 18 C 6.420874 4.230725 4.206756 3.647822 4.382238 19 C 9.495107 8.506849 8.815960 8.939530 9.548678 20 C 6.902980 5.072417 5.189133 4.921300 5.609598 21 C 8.263399 6.415037 6.542790 6.126894 6.718322 22 C 8.964116 7.385185 7.584522 7.337544 7.919504 23 C 8.472362 7.254928 7.521648 7.559070 8.187626 24 C 7.146538 6.096324 6.377607 6.619740 7.307180 25 C 6.260083 4.889074 5.103364 5.250857 5.985377 26 C 3.399733 2.525409 1.514654 2.508494 2.961139 27 C 3.682615 3.556719 2.514082 3.605230 3.652567 28 C 4.386472 4.699909 3.791199 4.761222 4.662755 29 C 4.817988 5.073910 4.335891 5.112822 5.098111 30 C 4.606673 4.412058 3.838984 4.402465 4.618936 31 C 3.923429 3.144382 2.556132 3.092731 3.574709 32 H 3.127421 4.446948 5.182730 6.520458 7.482830 33 H 1.081222 2.922102 3.624943 4.979122 5.992231 34 H 4.047614 2.564436 1.950951 2.620701 3.237869 35 H 5.044856 2.768660 2.175837 1.100287 2.150944 36 H 8.217731 5.838293 5.890432 4.914210 5.540573 37 H 8.909454 6.858995 6.923687 6.274104 6.793351 38 H 10.028159 8.407318 8.601550 8.263965 8.798177 39 H 6.973631 6.315637 6.645205 7.113152 7.809016 40 H 5.227439 4.018173 4.243816 4.644021 5.443027 41 H 3.828820 3.766115 2.697447 3.848227 3.817311 42 H 5.646354 6.118846 5.419246 6.167922 6.071007 43 H 5.317722 5.104048 4.690721 5.077211 5.330129 44 H 2.834150 1.090167 2.192961 2.846068 4.248329 45 H 3.323289 1.091262 2.160428 2.675381 4.108781 46 H 5.971394 4.179709 2.740893 2.159999 1.091652 47 H 6.863753 4.708202 3.494353 2.178020 1.093694 48 H 5.894557 4.217867 2.791950 2.155471 1.092946 16 17 18 19 20 16 C 0.000000 17 C 2.418308 0.000000 18 C 2.207638 1.375189 0.000000 19 C 7.728326 6.583147 5.692130 0.000000 20 C 3.573675 2.520156 1.461159 4.231008 0.000000 21 C 4.698870 3.000143 2.496761 3.706707 1.405579 22 C 5.959663 4.378264 3.769475 2.442491 2.430631 23 C 6.317603 5.188053 4.268421 1.423770 2.807289 24 C 5.531056 4.923870 3.752691 2.462030 2.417537 25 C 4.147040 3.754824 2.479544 3.729418 1.400303 26 C 3.828228 6.225679 5.693380 10.217927 6.686849 27 C 4.837177 7.204271 6.510904 10.550134 7.340775 28 C 6.099721 8.499337 7.868671 11.893892 8.725779 29 C 6.551480 8.963367 8.501300 12.872183 9.490425 30 C 5.844512 8.198764 7.895174 12.609396 8.998675 31 C 4.495370 6.837434 6.532003 11.343473 7.653493 32 H 6.533634 7.721212 6.535460 7.499776 6.328115 33 H 5.793372 7.773024 7.070317 10.507693 7.705029 34 H 2.571039 4.308548 3.246709 7.085706 3.812154 35 H 2.117022 4.238277 4.283464 9.730303 5.636297 36 H 3.477962 1.081286 2.221816 6.563208 2.924102 37 H 4.797679 2.699683 2.720800 4.572190 2.163636 38 H 6.847311 5.040123 4.645783 2.658391 3.416108 39 H 6.181230 5.868593 4.625140 2.684630 3.402050 40 H 3.778916 4.039842 2.688121 4.610022 2.156304 41 H 4.850223 7.092360 6.241075 9.848559 6.902654 42 H 7.619324 10.030629 9.581861 13.901267 10.567069 43 H 6.492560 8.763696 8.589887 13.458473 9.756023 44 H 3.413550 5.261110 4.883036 9.375765 5.843734 45 H 2.487483 3.979266 3.326617 7.619211 4.120435 46 H 2.739325 4.685509 4.262542 8.990630 5.294436 47 H 2.676888 4.338260 4.458540 9.794830 5.760662 48 H 3.402891 5.598045 5.425130 10.521677 6.639366 21 22 23 24 25 21 C 0.000000 22 C 1.383430 0.000000 23 C 2.409078 1.403161 0.000000 24 C 2.777615 2.424288 1.404397 0.000000 25 C 2.414804 2.797983 2.423221 1.386274 0.000000 26 C 8.040552 9.070892 8.958003 7.765426 6.539552 27 C 8.709528 9.629863 9.374637 8.118321 7.008745 28 C 10.092919 11.015255 10.740757 9.467787 8.382850 29 C 10.847051 11.853634 11.667615 10.419074 9.263806 30 C 10.322596 11.410439 11.342714 10.153432 8.919736 31 C 8.966595 10.072065 10.050821 8.899397 7.632559 32 H 7.518660 7.745746 6.834916 5.487187 5.181099 33 H 9.069298 9.855093 9.442427 8.137000 7.178618 34 H 5.188976 6.056518 5.843565 4.660062 3.469134 35 H 6.775791 8.036351 8.335798 7.439756 6.061107 36 H 2.892889 4.210516 5.244163 5.259264 4.279267 37 H 1.086917 2.131624 3.388705 3.864435 3.402942 38 H 2.150561 1.085328 2.157156 3.407354 3.883289 39 H 3.863191 3.405423 2.155336 1.085644 2.147314 40 H 3.403178 3.887240 3.410942 2.150561 1.089375 41 H 8.261024 9.081506 8.733995 7.461087 6.444072 42 H 11.924617 12.922775 12.714781 11.452268 10.318445 43 H 11.048334 12.178313 12.170818 11.012112 9.753944 44 H 7.120379 8.150406 8.110816 7.013903 5.796727 45 H 5.422821 6.400956 6.340942 5.265548 4.034753 46 H 6.408144 7.508419 7.681477 6.781683 5.539395 47 H 6.703575 7.968805 8.413583 7.686112 6.363875 48 H 7.786017 8.970434 9.177444 8.229269 6.920334 26 27 28 29 30 26 C 0.000000 27 C 1.392872 0.000000 28 C 2.407458 1.386609 0.000000 29 C 2.822220 2.428247 1.387797 0.000000 30 C 2.440249 2.786295 2.386604 1.391873 0.000000 31 C 1.394255 2.381515 2.728752 2.396977 1.385415 32 H 5.746250 5.699021 6.597365 7.447344 7.490101 33 H 3.250854 3.583591 4.009852 4.158101 3.873051 34 H 3.199939 3.574755 4.959356 5.858242 5.638120 35 H 2.754767 4.042808 5.007594 5.058547 4.094147 36 H 7.285217 8.282996 9.571811 10.006342 9.199224 37 H 8.405956 9.166934 10.533247 11.205120 10.595771 38 H 10.092654 10.671712 12.057338 12.883279 12.414279 39 H 7.934424 8.148398 9.448147 10.460126 10.301859 40 H 5.622434 6.034368 7.393836 8.292814 8.003308 41 H 2.142744 1.083993 2.152194 3.407727 3.870119 42 H 3.905881 3.402905 2.146036 1.083936 2.167182 43 H 3.407742 3.870280 3.384737 2.166195 1.084540 44 H 2.735525 3.945448 4.881608 4.951698 4.051338 45 H 3.450745 4.461417 5.688264 6.116568 5.425113 46 H 3.272066 3.620617 4.718239 5.421794 5.189035 47 H 3.977127 4.715890 5.647393 5.968420 5.394894 48 H 2.617217 3.178378 3.935588 4.236097 3.818746 31 32 33 34 35 31 C 0.000000 32 H 6.700142 0.000000 33 H 3.408680 4.153746 0.000000 34 H 4.450804 4.514426 4.713740 0.000000 35 H 2.809836 7.106721 5.012189 3.613014 0.000000 36 H 7.841452 8.552052 8.740194 5.348910 5.178585 37 H 9.231189 8.436674 9.639088 5.762774 6.821488 38 H 11.066731 8.778218 10.911398 7.104072 8.925565 39 H 9.115371 4.901426 8.015105 4.896977 7.959771 40 H 6.755702 4.258209 6.159156 2.587713 5.485188 41 H 3.368032 5.227597 4.009629 3.101591 4.525263 42 H 3.392011 8.254783 4.909245 6.907524 6.069713 43 H 2.135207 8.326335 4.466825 6.567935 4.562619 44 H 2.831800 5.190675 2.841716 3.591584 2.635704 45 H 4.104010 4.536274 3.853116 2.474554 2.990739 46 H 4.196062 7.174580 6.224477 2.808491 3.059752 47 H 4.393124 8.420869 6.959496 4.065743 2.521739 48 H 3.006336 7.802901 5.832464 3.879053 2.459031 36 37 38 39 40 36 H 0.000000 37 H 2.251576 0.000000 38 H 4.666364 2.461180 0.000000 39 H 6.278301 4.950014 4.300333 0.000000 40 H 4.766779 4.305597 4.972557 2.478081 0.000000 41 H 8.170759 8.798912 10.127972 7.424619 5.466194 42 H 11.069052 12.282576 13.954690 11.457612 9.335782 43 H 9.715650 11.259072 13.161569 11.195898 8.866652 44 H 6.180624 7.460149 9.134364 7.272293 4.996146 45 H 4.914140 5.864135 7.403263 5.596982 3.290840 46 H 5.679102 6.584186 8.401314 7.230343 4.998618 47 H 5.200217 6.606222 8.757341 8.304261 5.984726 48 H 6.576031 7.880404 9.867405 8.653188 6.283688 41 42 43 44 45 41 H 0.000000 42 H 4.291730 0.000000 43 H 4.954112 2.528226 0.000000 44 H 4.406616 5.947830 4.545844 0.000000 45 H 4.516611 7.174208 6.082085 1.772353 0.000000 46 H 3.474348 6.384753 6.024328 4.760814 4.329613 47 H 4.894399 6.892987 5.973755 4.961870 4.763692 48 H 3.562200 5.144320 4.512710 4.425316 4.670558 46 47 48 46 H 0.000000 47 H 1.776069 0.000000 48 H 1.772192 1.772992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335202 0.0781177 0.0656944 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3144.5060692945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3144.5013260876 Hartrees. 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-54107.chk" B after Tr= 0.062904 -0.069471 0.060891 Rot= 0.999996 0.002251 -0.000189 -0.001906 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.26795318 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000777483 0.006207355 -0.000562309 2 9 0.000414689 0.000674748 0.000726173 3 9 -0.000028568 0.000053895 0.000046648 4 8 0.002139675 -0.000777716 -0.005031416 5 7 -0.003739595 -0.005225511 -0.003504796 6 7 -0.002163042 0.001249431 0.002734093 7 7 0.000766862 0.004151634 -0.000645608 8 7 -0.006264010 0.000445297 0.006881736 9 7 -0.000671067 -0.007533779 0.012079902 10 6 0.001850979 -0.003510993 -0.002217641 11 6 0.000335643 0.000435347 0.002253637 12 6 0.001880257 -0.001331538 0.001915885 13 6 0.006261863 0.001226299 0.003247906 14 6 -0.003052630 -0.003012573 0.001929421 15 6 -0.001387359 0.000577841 -0.005048744 16 6 -0.004315633 -0.002139185 -0.003981871 17 6 0.000789941 -0.004502514 0.001205717 18 6 -0.000410133 -0.002427658 0.007063981 19 6 0.014957128 0.013750643 -0.018227943 20 6 -0.001015159 -0.001033491 0.002198861 21 6 -0.001666342 -0.001035488 -0.000837577 22 6 -0.000877982 0.003349325 -0.003428240 23 6 -0.013754223 -0.005912329 0.005391093 24 6 0.004181267 0.000072062 0.001056599 25 6 0.002303444 0.000050576 0.000780376 26 6 0.003220436 0.001852374 0.000579287 27 6 0.003327830 0.000130471 -0.001919414 28 6 -0.000932061 0.000686644 -0.000243110 29 6 -0.000336722 -0.000632808 0.000147472 30 6 -0.000064058 0.000247595 -0.000646359 31 6 0.000377958 0.000861826 -0.000992201 32 1 -0.000904294 0.000183081 -0.000222370 33 1 -0.001483755 -0.001457827 -0.001204718 34 1 -0.004004840 0.002931327 -0.000031094 35 1 0.003350267 -0.001480110 0.000621562 36 1 0.001672398 -0.000708559 -0.000093055 37 1 0.000044353 0.000164141 -0.000890467 38 1 -0.000245589 0.000105803 -0.000355769 39 1 -0.000138501 -0.000323178 0.000394375 40 1 -0.000118434 -0.000865168 0.002255290 41 1 -0.000833997 0.000670294 -0.001021815 42 1 -0.000205765 0.000205165 0.000053894 43 1 0.000156892 -0.000064726 0.000038686 44 1 0.000311965 0.002756499 -0.001381623 45 1 -0.001123609 0.002214364 0.000083523 46 1 0.000496671 -0.000085531 0.000034625 47 1 0.000493854 0.000686350 -0.000081699 48 1 -0.000374485 -0.001879705 -0.001150903 ------------------------------------------------------------------- Cartesian Forces: Max 0.018227943 RMS 0.003604515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028600178 RMS 0.002982673 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 12 19 18 DE= 6.62D-03 DEPred=-5.08D-03 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.42D-01 DXMaxT set to 1.91D-01 ITU= -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00363 0.00096 0.00258 0.00387 0.00790 Eigenvalues --- 0.01039 0.01163 0.01381 0.01462 0.01652 Eigenvalues --- 0.01754 0.01809 0.01837 0.01908 0.02025 Eigenvalues --- 0.02058 0.02067 0.02106 0.02133 0.02150 Eigenvalues --- 0.02172 0.02177 0.02199 0.02203 0.02214 Eigenvalues --- 0.02224 0.02228 0.02233 0.02246 0.02251 Eigenvalues --- 0.02257 0.02312 0.02402 0.02443 0.02502 Eigenvalues --- 0.02991 0.03213 0.04218 0.04674 0.04937 Eigenvalues --- 0.05427 0.05500 0.05572 0.05736 0.05833 Eigenvalues --- 0.06842 0.07815 0.08953 0.09599 0.12628 Eigenvalues --- 0.15361 0.15861 0.15951 0.15985 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16015 0.16035 0.16077 0.16478 0.17588 Eigenvalues --- 0.19183 0.19650 0.20159 0.20697 0.22180 Eigenvalues --- 0.22438 0.22920 0.23272 0.23523 0.23647 Eigenvalues --- 0.23694 0.23961 0.24124 0.24742 0.24987 Eigenvalues --- 0.25002 0.25215 0.25644 0.25919 0.26177 Eigenvalues --- 0.27225 0.28852 0.29654 0.30000 0.30216 Eigenvalues --- 0.31458 0.33594 0.34249 0.34424 0.34508 Eigenvalues --- 0.34566 0.34581 0.34792 0.35249 0.35357 Eigenvalues --- 0.35392 0.35411 0.35490 0.35532 0.35553 Eigenvalues --- 0.35657 0.35881 0.35975 0.37189 0.37636 Eigenvalues --- 0.39254 0.41519 0.41733 0.42321 0.42729 Eigenvalues --- 0.43407 0.45122 0.45164 0.45754 0.46427 Eigenvalues --- 0.46576 0.46770 0.46843 0.47111 0.47661 Eigenvalues --- 0.47814 0.48326 0.48749 0.50462 0.51949 Eigenvalues --- 0.52635 0.53275 0.56537 0.57216 0.58306 Eigenvalues --- 0.61365 0.67094 1.22607 RFO step: Lambda=-4.44288066D-03 EMin=-3.62602284D-03 Quartic linear search produced a step of -0.85095. Iteration 1 RMS(Cart)= 0.11120678 RMS(Int)= 0.01058545 Iteration 2 RMS(Cart)= 0.02209131 RMS(Int)= 0.00181230 Iteration 3 RMS(Cart)= 0.00181430 RMS(Int)= 0.00007726 Iteration 4 RMS(Cart)= 0.00000449 RMS(Int)= 0.00007721 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30658 -0.00001 -0.00305 0.00381 0.00073 3.30731 R2 3.22477 0.00675 0.01364 0.00170 0.01540 3.24017 R3 2.57005 0.00030 0.00185 -0.00083 0.00102 2.57107 R4 2.53808 -0.00006 -0.00041 0.00006 -0.00035 2.53773 R5 2.66159 -0.00325 -0.00199 0.00268 0.00069 2.66228 R6 1.83506 -0.00113 0.00125 0.00041 0.00167 1.83673 R7 2.57282 -0.00089 -0.00362 0.00123 -0.00238 2.57043 R8 2.55529 -0.00089 -0.00087 -0.00114 -0.00201 2.55328 R9 2.74194 -0.00656 -0.01516 0.00007 -0.01509 2.72685 R10 2.50242 0.00184 0.00299 0.00007 0.00307 2.50549 R11 2.56015 0.00233 0.00716 -0.00030 0.00686 2.56701 R12 2.49473 0.00016 -0.00021 0.00052 0.00030 2.49503 R13 2.46195 0.00364 0.00220 -0.00194 0.00019 2.46214 R14 2.60153 0.00243 0.00347 -0.00126 0.00219 2.60372 R15 2.20710 0.00594 0.00107 -0.00004 0.00102 2.20812 R16 2.04549 -0.00091 -0.00244 0.00004 -0.00240 2.04310 R17 2.04321 0.00068 0.00266 -0.00026 0.00240 2.04561 R18 2.93844 -0.00236 -0.00646 0.00168 -0.00477 2.93367 R19 2.06012 0.00204 0.00604 0.00197 0.00801 2.06813 R20 2.06219 -0.00058 0.00026 -0.00178 -0.00152 2.06067 R21 2.92567 0.00918 0.02043 -0.00029 0.02014 2.94582 R22 2.86228 0.00490 0.01023 -0.00227 0.00795 2.87023 R23 2.88312 0.00467 0.01006 0.00159 0.01165 2.89477 R24 2.82014 0.01122 0.01826 0.00196 0.02021 2.84035 R25 2.07924 -0.00354 -0.00965 -0.00081 -0.01046 2.06878 R26 2.06292 0.00043 0.00160 0.00005 0.00165 2.06458 R27 2.06678 -0.00077 -0.00157 0.00018 -0.00139 2.06539 R28 2.06537 0.00040 0.00049 -0.00007 0.00042 2.06579 R29 2.59873 -0.00167 -0.00012 -0.00084 -0.00090 2.59783 R30 2.04333 -0.00073 -0.00184 0.00033 -0.00151 2.04182 R31 2.76119 0.00210 0.00410 -0.00192 0.00219 2.76338 R32 2.69054 0.00394 0.00220 -0.00025 0.00195 2.69249 R33 2.65616 -0.00280 -0.00318 0.00010 -0.00308 2.65307 R34 2.64619 0.00342 0.00407 0.00064 0.00472 2.65090 R35 2.61430 0.00031 -0.00094 0.00029 -0.00066 2.61365 R36 2.05397 -0.00021 -0.00149 0.00057 -0.00091 2.05306 R37 2.65159 0.00232 0.00121 0.00086 0.00207 2.65366 R38 2.05097 -0.00028 -0.00058 0.00015 -0.00044 2.05053 R39 2.65393 -0.00321 -0.00370 0.00034 -0.00336 2.65057 R40 2.61968 -0.00098 -0.00211 -0.00032 -0.00242 2.61726 R41 2.05157 -0.00027 -0.00125 0.00006 -0.00119 2.05038 R42 2.05862 -0.00229 -0.00843 0.00196 -0.00647 2.05216 R43 2.63215 0.00331 0.00474 -0.00071 0.00403 2.63618 R44 2.63476 0.00121 0.00318 -0.00133 0.00186 2.63662 R45 2.62031 0.00070 0.00100 -0.00014 0.00085 2.62117 R46 2.04845 -0.00135 -0.00228 0.00062 -0.00166 2.04679 R47 2.62256 -0.00036 -0.00063 0.00036 -0.00027 2.62229 R48 2.63026 -0.00109 -0.00185 0.00075 -0.00110 2.62916 R49 2.04834 0.00001 -0.00015 -0.00003 -0.00017 2.04817 R50 2.61806 -0.00005 -0.00022 -0.00008 -0.00030 2.61776 R51 2.04948 -0.00017 -0.00059 -0.00015 -0.00074 2.04875 A1 1.54977 0.00421 0.00766 0.00051 0.00855 1.55832 A2 1.89813 -0.00886 -0.04331 -0.00159 -0.04489 1.85323 A3 1.91030 0.00108 0.00342 -0.00018 0.00324 1.91354 A4 2.06858 0.00280 0.02425 -0.00372 0.02049 2.08907 A5 2.29507 -0.00389 -0.02392 0.00436 -0.01956 2.27551 A6 1.77686 -0.00123 -0.00375 0.00035 -0.00336 1.77350 A7 1.78564 -0.00201 -0.00665 0.00074 -0.00591 1.77974 A8 1.93602 0.00902 0.02430 0.00398 0.02849 1.96451 A9 2.02161 0.00084 0.00405 -0.00083 0.00327 2.02487 A10 2.11648 -0.00058 -0.00318 0.00046 -0.00269 2.11379 A11 2.14489 -0.00022 -0.00076 0.00034 -0.00039 2.14450 A12 1.92944 0.00137 0.00364 -0.00013 0.00354 1.93298 A13 2.15632 -0.00239 -0.01640 -0.00023 -0.01661 2.13971 A14 2.19593 0.00106 0.01403 0.00051 0.01456 2.21050 A15 1.97889 -0.00773 -0.02681 -0.00338 -0.03007 1.94882 A16 1.93284 0.00085 -0.02300 0.00266 -0.02024 1.91260 A17 1.82883 0.00264 0.02603 -0.00416 0.02190 1.85073 A18 1.93345 0.00217 -0.00688 0.00135 -0.00540 1.92805 A19 1.88805 0.00368 0.03302 0.00425 0.03726 1.92532 A20 1.89676 -0.00132 0.00042 -0.00088 -0.00058 1.89618 A21 1.90931 0.00254 0.01210 0.00372 0.01576 1.92506 A22 1.93145 -0.00217 -0.00948 -0.00615 -0.01565 1.91580 A23 1.85643 0.00033 0.00238 -0.00555 -0.00312 1.85331 A24 1.91459 0.00120 0.00582 0.00821 0.01410 1.92868 A25 1.93222 -0.00550 -0.02977 -0.00673 -0.03658 1.89564 A26 1.91927 0.00350 0.01863 0.00595 0.02470 1.94397 A27 1.93617 -0.00345 -0.00255 -0.00471 -0.00721 1.92895 A28 1.92791 0.00529 0.01198 0.00140 0.01348 1.94139 A29 1.90785 -0.00124 -0.01750 0.00501 -0.01253 1.89532 A30 1.89601 0.00079 0.02147 0.00018 0.02173 1.91774 A31 1.90089 0.00111 -0.00218 -0.00387 -0.00609 1.89480 A32 1.89432 -0.00254 -0.01199 0.00201 -0.00996 1.88436 A33 1.92207 -0.00070 -0.00312 -0.00051 -0.00362 1.91845 A34 1.94501 -0.00091 -0.00693 0.00060 -0.00633 1.93868 A35 1.91450 0.00338 0.01692 -0.00009 0.01683 1.93133 A36 1.89760 0.00041 -0.00066 0.00098 0.00033 1.89793 A37 1.89247 -0.00108 -0.00362 -0.00053 -0.00414 1.88833 A38 1.89114 -0.00115 -0.00274 -0.00046 -0.00321 1.88793 A39 2.00044 -0.00830 -0.01655 -0.00383 -0.02008 1.98037 A40 2.10265 0.00257 0.01441 0.00202 0.01653 2.11918 A41 2.17741 0.00583 0.00387 0.00040 0.00438 2.18179 A42 1.93310 -0.00070 0.00134 -0.00064 0.00082 1.93392 A43 2.09660 0.00192 0.00558 0.00046 0.00566 2.10226 A44 2.25346 -0.00123 -0.00744 0.00003 -0.00777 2.24569 A45 2.00302 -0.00398 -0.01491 -0.00080 -0.01549 1.98753 A46 2.09218 -0.00132 -0.00471 -0.00667 -0.01155 2.08063 A47 2.18775 0.00530 0.01971 0.00699 0.02652 2.21427 A48 2.11402 0.00088 0.00198 0.00144 0.00340 2.11742 A49 2.09616 -0.00032 0.00326 -0.00380 -0.00055 2.09560 A50 2.07298 -0.00056 -0.00525 0.00229 -0.00296 2.07002 A51 2.11648 -0.00206 -0.00304 -0.00145 -0.00446 2.11202 A52 2.09309 0.00019 0.00306 -0.00096 0.00213 2.09522 A53 2.07336 0.00187 0.00019 0.00205 0.00228 2.07564 A54 2.08838 0.00215 0.00604 -0.00010 0.00593 2.09431 A55 2.10660 -0.00143 -0.00430 -0.00028 -0.00459 2.10201 A56 2.08820 -0.00072 -0.00175 0.00039 -0.00136 2.08684 A57 2.08632 0.00760 0.01023 0.00050 0.01073 2.09705 A58 2.11257 -0.00755 -0.00951 -0.00104 -0.01055 2.10201 A59 2.08428 -0.00005 -0.00072 0.00054 -0.00016 2.08412 A60 2.10362 -0.00186 -0.00653 0.00030 -0.00621 2.09741 A61 2.08301 0.00046 0.00380 0.00114 0.00493 2.08794 A62 2.09654 0.00139 0.00275 -0.00146 0.00127 2.09781 A63 2.10056 0.00237 0.00954 -0.00160 0.00793 2.10849 A64 2.08556 -0.00059 -0.00398 0.00310 -0.00092 2.08464 A65 2.09678 -0.00178 -0.00543 -0.00205 -0.00752 2.08926 A66 2.08801 0.00603 0.01393 -0.00163 0.01232 2.10033 A67 2.14544 -0.00407 -0.00981 0.00052 -0.00928 2.13616 A68 2.04906 -0.00197 -0.00462 0.00128 -0.00332 2.04574 A69 2.09490 -0.00041 -0.00160 -0.00038 -0.00197 2.09293 A70 2.08158 0.00075 0.00403 -0.00054 0.00350 2.08508 A71 2.10640 -0.00033 -0.00224 0.00086 -0.00137 2.10503 A72 2.07531 -0.00044 -0.00227 -0.00001 -0.00229 2.07302 A73 2.07604 -0.00045 -0.00115 0.00040 -0.00075 2.07529 A74 2.13183 0.00089 0.00343 -0.00039 0.00304 2.13487 A75 2.06504 0.00007 -0.00013 0.00014 0.00002 2.06506 A76 2.09451 0.00026 0.00158 -0.00028 0.00130 2.09581 A77 2.12363 -0.00033 -0.00145 0.00013 -0.00132 2.12232 A78 2.08261 -0.00007 -0.00225 -0.00020 -0.00245 2.08016 A79 2.12112 -0.00000 0.00136 0.00020 0.00156 2.12267 A80 2.07946 0.00007 0.00089 -0.00000 0.00089 2.08035 A81 2.08433 -0.00110 -0.00201 -0.00056 -0.00257 2.08176 A82 2.05594 -0.00040 -0.00328 0.00116 -0.00212 2.05382 A83 2.14288 0.00150 0.00524 -0.00053 0.00472 2.14759 A84 3.46514 -0.02860 -0.29976 -0.05561 -0.35537 3.10977 A85 3.14192 -0.00012 0.00050 -0.00382 -0.00332 3.13861 D1 0.06338 -0.00342 -0.06420 0.01005 -0.05429 0.00909 D2 3.13004 -0.00178 -0.03181 -0.00966 -0.04151 3.08853 D3 -0.05074 0.00285 0.05960 -0.00827 0.05125 0.00051 D4 3.08304 0.00074 0.03616 -0.02737 0.00855 3.09160 D5 1.01430 0.00239 0.06790 -0.01826 0.04967 1.06397 D6 -1.09714 0.00062 0.05888 -0.02699 0.03195 -1.06519 D7 3.10189 -0.00259 0.04032 -0.02744 0.01279 3.11468 D8 0.04003 -0.00114 -0.02541 0.00083 -0.02458 0.01545 D9 3.05256 -0.00152 0.00319 0.00445 0.00744 3.06000 D10 -0.03333 0.00024 0.01583 0.00086 0.01668 -0.01665 D11 -3.11916 -0.00052 -0.03462 -0.00201 -0.03664 3.12738 D12 -3.02336 -0.00007 -0.02158 -0.00250 -0.02418 -3.04754 D13 0.17399 -0.00082 -0.07203 -0.00537 -0.07750 0.09649 D14 -1.54911 -0.00166 -0.03477 0.01129 -0.02353 -1.57264 D15 2.54818 0.00072 0.01029 0.00998 0.02035 2.56853 D16 0.50602 0.00038 0.00696 0.01204 0.01898 0.52500 D17 1.42974 -0.00152 0.00397 0.01523 0.01914 1.44889 D18 -0.75615 0.00086 0.04903 0.01392 0.06302 -0.69313 D19 -2.79831 0.00052 0.04570 0.01598 0.06165 -2.73666 D20 -0.03594 0.00169 0.02816 -0.00228 0.02585 -0.01009 D21 3.12702 -0.00005 -0.00157 -0.00067 -0.00225 3.12476 D22 0.01713 -0.00154 -0.01930 0.00281 -0.01647 0.00066 D23 3.13698 0.00023 0.01099 0.00117 0.01215 -3.13406 D24 0.01044 0.00069 0.00121 -0.00207 -0.00086 0.00958 D25 3.09472 0.00133 0.05314 0.00085 0.05388 -3.13458 D26 -0.05611 0.00237 0.04884 -0.00884 0.03999 -0.01613 D27 -3.11910 0.00085 0.01462 0.01177 0.02613 -3.09297 D28 0.01544 0.00019 -0.00110 0.00232 0.00127 0.01671 D29 -3.10388 0.00005 -0.00628 0.02477 0.01804 -3.08583 D30 0.79616 0.00104 0.05437 -0.03620 0.01812 0.81428 D31 2.91780 0.00073 0.05414 -0.03623 0.01800 2.93581 D32 -1.24413 0.00233 0.06180 -0.02773 0.03403 -1.21010 D33 2.98174 -0.00206 -0.00002 -0.03418 -0.03428 2.94745 D34 -1.17981 -0.00236 -0.00025 -0.03422 -0.03440 -1.21421 D35 0.94144 -0.00077 0.00742 -0.02571 -0.01837 0.92307 D36 -1.22420 -0.00013 0.01707 -0.03186 -0.01481 -1.23901 D37 0.89744 -0.00044 0.01684 -0.03189 -0.01492 0.88252 D38 3.01869 0.00116 0.02450 -0.02338 0.00110 3.01979 D39 -1.02018 -0.00048 0.01147 -0.00549 0.00596 -1.01422 D40 1.08332 0.00175 0.04516 -0.00744 0.03769 1.12101 D41 -3.11663 0.00110 0.02674 -0.00098 0.02574 -3.09089 D42 -3.12848 -0.00304 -0.00128 -0.01155 -0.01273 -3.14121 D43 -1.02498 -0.00080 0.03240 -0.01350 0.01900 -1.00598 D44 1.05825 -0.00146 0.01398 -0.00703 0.00705 1.06530 D45 1.02570 0.00076 0.01999 -0.01237 0.00754 1.03325 D46 3.12920 0.00300 0.05367 -0.01432 0.03927 -3.11471 D47 -1.07075 0.00234 0.03525 -0.00786 0.02733 -1.04343 D48 -0.06538 0.00020 0.01287 -0.03753 -0.02475 -0.09013 D49 3.11694 0.00054 0.02579 -0.04269 -0.01700 3.09994 D50 2.00724 0.00046 0.01273 -0.04000 -0.02716 1.98008 D51 -1.09363 0.00080 0.02566 -0.04516 -0.01941 -1.11304 D52 -2.15746 0.00068 0.01249 -0.03016 -0.01767 -2.17513 D53 1.02486 0.00103 0.02542 -0.03532 -0.00992 1.01494 D54 0.97906 0.00292 0.02040 -0.00015 0.02021 0.99927 D55 3.08648 0.00236 0.01299 0.00113 0.01408 3.10055 D56 -1.10246 0.00258 0.01624 0.00087 0.01708 -1.08538 D57 -1.14325 -0.00200 -0.00748 0.00097 -0.00651 -1.14975 D58 0.96417 -0.00256 -0.01490 0.00225 -0.01264 0.95153 D59 3.05842 -0.00234 -0.01164 0.00199 -0.00964 3.04879 D60 3.07965 -0.00004 -0.00406 0.00064 -0.00339 3.07626 D61 -1.09611 -0.00060 -0.01148 0.00192 -0.00953 -1.10564 D62 0.99814 -0.00038 -0.00822 0.00166 -0.00653 0.99161 D63 2.74779 -0.00010 -0.12650 0.14313 0.01671 2.76450 D64 -0.47673 0.00106 -0.09105 0.12114 0.03002 -0.44670 D65 -1.40805 -0.00053 -0.10728 0.13830 0.03106 -1.37699 D66 1.65062 0.00063 -0.07184 0.11631 0.04437 1.69499 D67 0.65640 -0.00018 -0.10475 0.13490 0.03025 0.68665 D68 -2.56812 0.00098 -0.06930 0.11291 0.04357 -2.52456 D69 0.03206 -0.00251 -0.04688 0.00537 -0.04158 -0.00952 D70 -3.13322 -0.00247 -0.04166 -0.01871 -0.06050 3.08947 D71 -3.10083 -0.00018 -0.02110 0.02666 0.00548 -3.09535 D72 0.01709 -0.00014 -0.01588 0.00258 -0.01345 0.00364 D73 -2.90170 0.00074 -0.12696 0.17398 0.04696 -2.85474 D74 0.24849 0.00082 -0.12641 0.18348 0.05702 0.30551 D75 0.26469 0.00073 -0.13235 0.19911 0.06680 0.33149 D76 -2.86831 0.00080 -0.13181 0.20860 0.07685 -2.79145 D77 -3.14049 0.00027 0.00576 0.01024 0.01601 -3.12448 D78 0.02573 0.00021 -0.00968 0.02798 0.01832 0.04405 D79 -0.00738 0.00020 0.00527 0.00084 0.00611 -0.00127 D80 -3.12434 0.00014 -0.01018 0.01858 0.00841 -3.11593 D81 3.13084 0.00001 0.00341 -0.01166 -0.00825 3.12259 D82 0.01472 0.00015 -0.00393 0.01311 0.00921 0.02394 D83 -0.00236 0.00007 0.00390 -0.00239 0.00150 -0.00085 D84 -3.11848 0.00021 -0.00344 0.02238 0.01897 -3.09951 D85 0.01221 -0.00036 -0.01270 0.00068 -0.01203 0.00018 D86 -3.13294 -0.00000 -0.00473 0.00479 0.00005 -3.13289 D87 3.12945 -0.00032 0.00258 -0.01691 -0.01431 3.11514 D88 -0.01571 0.00004 0.01056 -0.01279 -0.00222 -0.01793 D89 3.12876 0.00036 0.01632 -0.00099 0.01534 -3.13909 D90 -0.00731 0.00026 0.01097 -0.00068 0.01030 0.00298 D91 -0.00931 0.00001 0.00842 -0.00506 0.00337 -0.00594 D92 3.13781 -0.00010 0.00307 -0.00475 -0.00168 3.13613 D93 -3.13825 -0.00016 -0.00737 -0.00057 -0.00794 3.13699 D94 -0.00200 -0.00021 -0.00516 -0.00477 -0.00992 -0.01193 D95 -0.00227 -0.00001 -0.00195 -0.00088 -0.00282 -0.00509 D96 3.13398 -0.00006 0.00027 -0.00507 -0.00479 3.12919 D97 0.00711 -0.00016 -0.00549 0.00243 -0.00307 0.00404 D98 3.12306 -0.00029 0.00191 -0.02242 -0.02048 3.10258 D99 -3.12910 -0.00011 -0.00773 0.00665 -0.00109 -3.13019 D100 -0.01314 -0.00023 -0.00033 -0.01821 -0.01850 -0.03165 D101 -3.09425 -0.00021 0.00320 0.00134 0.00449 -3.08976 D102 0.02088 0.00023 0.01402 -0.00141 0.01256 0.03345 D103 0.00884 -0.00060 -0.00922 0.00620 -0.00303 0.00580 D104 3.12397 -0.00016 0.00160 0.00346 0.00504 3.12901 D105 -0.04044 0.00069 0.00283 -0.00899 -0.00621 -0.04665 D106 3.09150 0.00035 -0.00208 -0.00084 -0.00299 3.08851 D107 3.14102 0.00085 0.01491 -0.01398 0.00096 -3.14120 D108 -0.01022 0.00051 0.01000 -0.00583 0.00418 -0.00604 D109 3.13757 0.00025 0.00322 -0.00164 0.00158 3.13915 D110 -0.00001 0.00024 0.00120 -0.00214 -0.00096 -0.00096 D111 0.02282 -0.00022 -0.00781 0.00117 -0.00667 0.01615 D112 -3.11476 -0.00023 -0.00983 0.00067 -0.00920 -3.12396 D113 3.13775 0.00021 0.00451 -0.00313 0.00136 3.13910 D114 0.00102 -0.00009 -0.00246 0.00037 -0.00210 -0.00108 D115 -0.00787 0.00023 0.00653 -0.00263 0.00389 -0.00397 D116 3.13859 -0.00008 -0.00045 0.00087 0.00043 3.13902 D117 0.00656 -0.00032 -0.00586 0.00309 -0.00276 0.00381 D118 -3.13608 -0.00037 -0.00723 0.00513 -0.00210 -3.13817 D119 -3.13998 -0.00001 0.00123 -0.00047 0.00077 -3.13921 D120 0.00056 -0.00005 -0.00014 0.00157 0.00143 0.00199 D121 3.13459 -0.00038 -0.00727 0.00918 0.00189 3.13648 D122 0.00249 -0.00004 -0.00244 0.00117 -0.00128 0.00122 D123 -0.00598 -0.00033 -0.00593 0.00719 0.00125 -0.00474 D124 -3.13808 0.00000 -0.00110 -0.00082 -0.00192 -3.14000 Item Value Threshold Converged? Maximum Force 0.028600 0.000002 NO RMS Force 0.002983 0.000001 NO Maximum Displacement 0.552916 0.000006 NO RMS Displacement 0.116906 0.000004 NO Predicted change in Energy=-1.803709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.134424 7.478236 6.498545 2 9 0 -2.003526 10.979261 3.051681 3 9 0 2.104794 9.556312 -0.198486 4 8 0 0.910013 8.123108 4.192284 5 7 0 1.446707 10.688716 5.122646 6 7 0 2.378742 10.115530 5.930701 7 7 0 3.336062 11.663399 4.562944 8 7 0 -0.570035 7.464847 6.478103 9 7 0 3.882261 5.246592 12.267402 10 6 0 3.482835 10.744958 5.552988 11 6 0 2.041354 11.593095 4.313906 12 6 0 0.087619 10.204295 5.143355 13 6 0 -0.131515 9.068071 4.108458 14 6 0 -1.501709 8.365361 4.350965 15 6 0 -1.718059 7.243763 3.330296 16 6 0 -1.590141 7.811452 5.745426 17 6 0 -2.308817 6.857553 7.867146 18 6 0 -0.947422 6.931878 7.691336 19 6 0 3.081117 5.546508 11.471424 20 6 0 0.083807 6.558459 8.658545 21 6 0 -0.204089 5.714681 9.743082 22 6 0 0.771325 5.381741 10.665380 23 6 0 2.072915 5.889765 10.524974 24 6 0 2.369200 6.736614 9.446825 25 6 0 1.386357 7.062337 8.526971 26 6 0 -0.053123 9.661912 2.712697 27 6 0 0.991190 9.313040 1.856114 28 6 0 1.088711 9.907045 0.606479 29 6 0 0.174838 10.851258 0.160510 30 6 0 -0.874744 11.203377 1.003171 31 6 0 -0.968631 10.607832 2.250346 32 1 0 4.434493 10.532672 6.020096 33 1 0 1.493373 12.164386 3.575578 34 1 0 0.875395 7.761061 5.093628 35 1 0 -2.299607 9.105137 4.230246 36 1 0 -2.860304 6.520429 8.732976 37 1 0 -1.198726 5.292020 9.854423 38 1 0 0.540610 4.722298 11.495644 39 1 0 3.370726 7.140451 9.341379 40 1 0 1.614253 7.747449 7.715810 41 1 0 1.729465 8.590898 2.182613 42 1 0 0.287206 11.294201 -0.822290 43 1 0 -1.620663 11.932602 0.707846 44 1 0 -0.600400 11.033713 4.952519 45 1 0 -0.084836 9.833900 6.154378 46 1 0 -0.896405 6.525881 3.386373 47 1 0 -2.657530 6.717610 3.517683 48 1 0 -1.750020 7.647306 2.314843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.041526 0.000000 3 F 8.753174 5.428321 0.000000 4 O 4.700232 4.236425 4.770790 0.000000 5 N 5.760820 4.034529 5.479952 2.781359 0.000000 6 N 6.137815 5.314044 6.160739 3.024732 1.360215 7 N 7.945398 5.591348 5.350426 4.307756 2.198395 8 N 2.564506 5.113352 7.490379 2.801574 4.037058 9 N 9.353813 12.346477 13.309074 9.072824 9.305707 10 C 7.440005 6.034202 6.032523 3.917273 2.081868 11 C 6.963721 4.281479 4.951182 3.651786 1.351136 12 C 4.432776 3.057541 5.746664 2.431503 1.442988 13 C 4.154222 2.876430 4.877420 1.408816 2.479083 14 C 2.839869 2.961829 5.926444 2.429047 3.832313 15 C 3.478343 3.756735 5.693364 2.902247 5.009587 16 C 1.750152 4.178776 7.212987 2.959755 4.229533 17 C 1.714626 6.345895 9.582155 5.046495 6.026114 18 C 2.550340 6.246844 8.857368 4.136721 5.142358 19 C 8.191095 11.236568 12.378147 8.021124 8.331901 20 C 3.983541 7.438909 9.566531 4.803981 5.605274 21 C 4.714234 8.702220 10.905221 6.152488 6.986743 22 C 6.083805 9.848881 11.714469 7.031025 7.703378 23 C 6.771392 9.918189 11.333013 6.814920 7.253084 24 C 6.287466 8.832817 10.052494 5.626881 5.930314 25 C 4.972419 7.537401 9.103278 4.487945 4.974304 26 C 5.347477 2.377897 3.625293 2.341949 3.018554 27 C 6.476062 3.629601 2.349612 2.623017 3.573544 28 C 7.645288 4.085412 1.342911 4.009035 4.597275 29 C 7.905643 3.622227 2.351700 4.923260 5.125121 30 C 7.012986 2.349632 3.610325 4.779524 4.756478 31 C 5.703703 1.360553 4.067975 3.670733 3.753732 32 H 8.176002 7.103451 6.712044 4.644228 3.123561 33 H 7.205571 3.729249 4.628115 4.129475 2.138504 34 H 4.258220 4.776458 5.721960 0.971956 2.983020 35 H 2.913574 2.233611 6.262266 3.356707 4.164009 36 H 2.446470 7.272714 10.660197 6.115698 6.997102 37 H 4.448414 8.903354 11.408699 6.672455 7.649337 38 H 6.787641 10.813082 12.750179 8.064803 8.776917 39 H 7.107235 9.120272 9.922096 5.790847 5.838642 40 H 4.909597 6.729565 8.133186 3.612799 3.924745 41 H 6.597174 4.516058 2.596639 2.220158 3.622787 42 H 8.936653 4.511573 2.590950 5.965708 6.087144 43 H 7.460901 2.559102 4.510790 5.749597 5.517831 44 H 4.631727 2.363242 6.002804 3.366144 2.082933 45 H 3.868797 3.823605 6.725357 2.786817 2.034897 46 H 3.949852 4.601123 5.571528 2.542395 5.082717 47 H 3.113121 4.336652 6.674420 3.893312 5.932145 48 H 4.410048 3.421859 4.982040 3.290433 5.230009 6 7 8 9 10 6 N 0.000000 7 N 2.276647 0.000000 8 N 4.002630 6.045929 0.000000 9 N 8.131477 10.041535 7.632796 0.000000 10 C 1.325846 1.358404 5.295348 8.687631 0.000000 11 C 2.216090 1.320315 5.342802 10.340462 2.081472 12 C 2.424260 3.608081 3.117472 9.472601 3.462313 13 C 3.274008 4.355040 2.894450 9.863188 4.238177 14 C 4.540546 5.858841 2.490714 10.068954 5.652700 15 C 5.638522 6.826181 3.357905 10.734251 6.651919 16 C 4.592943 6.364215 1.302907 8.891673 5.863239 17 C 6.028055 8.116562 2.306862 7.764464 7.349182 18 C 4.929385 7.107908 1.377829 6.863411 6.224089 19 C 7.215878 9.230842 6.476433 1.168487 7.887531 20 C 5.035932 7.308319 2.450179 5.401213 6.222913 21 C 6.369673 8.646025 3.722511 4.825925 7.513587 22 C 6.885473 9.125614 4.865375 3.501808 7.890053 23 C 6.249638 8.395010 5.083625 2.592963 7.090940 24 C 4.876504 7.004308 4.240606 3.530605 5.698155 25 C 4.128854 6.378450 2.861354 4.849463 5.177016 26 C 4.058976 4.349246 4.390053 11.237201 4.662964 27 C 4.378533 4.283636 5.216897 11.545095 4.682474 28 C 5.482243 4.877395 6.572042 12.864715 5.558946 29 C 6.220417 5.480359 7.206566 13.846809 6.327161 30 C 6.004093 5.533036 6.636590 13.601297 6.316603 31 C 4.999227 4.999271 5.283101 12.353763 5.544528 32 H 2.099550 2.146715 5.887836 8.202222 1.081161 33 H 3.244733 2.149740 5.896437 11.362679 3.143705 34 H 2.916208 4.643786 2.023309 8.174768 3.989160 35 H 5.079310 6.198077 3.276405 10.848951 6.154291 36 H 6.944429 9.068311 3.349883 7.718614 8.257989 37 H 7.173571 9.442379 4.063985 5.625029 8.375792 38 H 7.964564 10.200773 5.825018 3.469456 8.957918 39 H 4.633342 6.579643 4.881924 3.522780 5.230387 40 H 3.062494 5.314119 2.526439 5.667022 4.141794 41 H 4.098076 4.205638 5.000691 10.840751 4.367345 42 H 7.167055 6.199401 8.288217 14.860620 7.152474 43 H 6.824602 6.285171 7.372958 14.443276 7.136636 44 H 3.267290 4.005498 3.881382 10.348552 4.137239 45 H 2.489691 4.193123 2.439800 8.611057 3.730948 46 H 5.485050 6.759600 3.247610 10.165870 6.455430 47 H 6.537014 7.840698 3.698660 11.022266 7.620110 48 H 6.017743 6.859387 4.331095 11.685010 6.889398 11 12 13 14 15 11 C 0.000000 12 C 2.536501 0.000000 13 C 3.337562 1.552429 0.000000 14 C 4.793009 2.556466 1.558859 0.000000 15 C 5.832441 3.913106 2.539834 1.531846 0.000000 16 C 5.434872 2.983800 2.527122 1.503050 2.484248 17 C 7.346759 4.935851 4.873887 3.910044 4.591422 18 C 6.485889 4.274602 4.250416 3.676981 4.439574 19 C 9.427215 8.408357 8.771298 8.924638 9.601600 20 C 6.932203 5.064454 5.200751 4.932951 5.666268 21 C 8.311060 6.434222 6.557399 6.146938 6.764172 22 C 8.974136 7.363236 7.576106 7.344421 7.966657 23 C 8.432458 7.177632 7.492184 7.551484 8.244282 24 C 7.073878 5.979154 6.339356 6.603374 7.373928 25 C 6.221472 4.796611 5.084306 5.241930 6.056051 26 C 3.268054 2.494410 1.518862 2.542315 3.000147 27 C 3.513153 3.523738 2.528543 3.651975 3.714183 28 C 4.182740 4.655511 3.802195 4.807103 4.731830 29 C 4.613557 5.025427 4.342799 5.152709 5.161843 30 C 4.429049 4.366398 3.841188 4.433412 4.669607 31 C 3.780084 3.106124 2.554252 3.118565 3.611771 32 H 3.124531 4.446552 5.162155 6.536186 7.477021 33 H 1.082490 2.876809 3.537144 4.899422 5.880986 34 H 4.080676 2.567578 1.921641 2.562685 3.178513 35 H 5.004087 2.782223 2.171826 1.094752 2.147747 36 H 8.323844 5.928448 5.943310 4.944854 5.569280 37 H 8.994387 6.926708 6.957989 6.310727 6.829586 38 H 10.051739 8.402921 8.596978 8.275834 8.839247 39 H 6.846076 6.147304 6.585201 7.081332 7.876518 40 H 5.152123 3.870947 4.219566 4.627442 5.530890 41 H 3.694979 3.750293 2.720260 3.897832 3.875225 42 H 5.435704 6.067672 5.426164 6.208130 6.137679 43 H 5.150660 5.057569 4.689057 5.100164 5.373261 44 H 2.774816 1.094405 2.189986 2.879987 4.271356 45 H 3.317046 1.090459 2.185055 2.723313 4.165533 46 H 5.930212 4.193568 2.751217 2.163450 1.092527 47 H 6.817906 4.726057 3.500633 2.178386 1.092958 48 H 5.825807 4.232681 2.802711 2.173259 1.093167 16 17 18 19 20 16 C 0.000000 17 C 2.434772 0.000000 18 C 2.230090 1.374712 0.000000 19 C 7.729015 6.615214 5.695387 0.000000 20 C 3.585854 2.537798 1.462316 4.233226 0.000000 21 C 4.722165 3.042231 2.498755 3.715916 1.403947 22 C 5.973773 4.415361 3.768549 2.451936 2.425848 23 C 6.320992 5.215385 4.270590 1.424803 2.808427 24 C 5.525578 4.939014 3.757639 2.454013 2.424076 25 C 4.142186 3.759205 2.482303 3.720181 1.402798 26 C 3.870926 6.286567 5.748017 10.172281 6.708448 27 C 4.903548 7.283679 6.593782 10.536068 7.394872 28 C 6.162511 8.576706 7.949381 11.875647 8.778304 29 C 6.599005 9.028315 8.563548 12.826675 9.521188 30 C 5.874175 8.249661 7.936153 12.539271 9.005489 31 C 4.519026 6.885429 6.566388 11.271456 7.653108 32 H 6.616396 7.898755 6.687582 7.510687 6.456334 33 H 5.758849 7.812598 7.090563 10.424089 7.697393 34 H 2.550735 4.318326 3.279983 7.102515 3.844671 35 H 2.114884 4.275367 4.304719 9.697974 5.637026 36 H 3.493638 1.080487 2.216625 6.614235 2.945297 37 H 4.835762 2.762692 2.726029 4.582195 2.163072 38 H 6.866439 5.083753 4.644270 2.670971 3.410175 39 H 6.163710 5.874573 4.627369 2.676120 3.407171 40 H 3.762266 4.025580 2.688481 4.593524 2.155159 41 H 4.931628 7.185132 6.345399 9.867992 6.984031 42 H 7.667390 10.096013 9.645516 13.855587 10.599757 43 H 6.508611 8.802571 8.615661 13.369500 9.746806 44 H 3.462839 5.371597 4.944349 9.282193 5.850698 45 H 2.554110 4.091248 3.395294 7.528344 4.126476 46 H 2.774724 4.709803 4.324366 9.063548 5.362618 47 H 2.701601 4.365663 4.515502 9.877527 5.828268 48 H 3.438227 5.635959 5.482944 10.563911 6.692612 21 22 23 24 25 21 C 0.000000 22 C 1.383083 0.000000 23 C 2.413868 1.404257 0.000000 24 C 2.784589 2.423584 1.402621 0.000000 25 C 2.413426 2.788451 2.416258 1.384993 0.000000 26 C 8.064102 9.068889 8.932010 7.731332 6.529600 27 C 8.751065 9.649177 9.382861 8.133620 7.051394 28 C 10.135323 11.034519 10.746337 9.478555 8.421114 29 C 10.879049 11.858487 11.646512 10.391399 9.263983 30 C 10.342224 11.399968 11.295482 10.088133 8.880786 31 C 8.981567 10.057449 9.999031 8.827046 7.583701 32 H 7.654417 7.844078 6.886767 5.515248 5.255357 33 H 9.083952 9.838238 9.380877 8.043589 7.110461 34 H 5.193301 6.059407 5.868162 4.715004 3.540782 35 H 6.802775 8.043958 8.311509 7.390559 6.018406 36 H 2.953814 4.268434 5.286364 5.282426 4.286051 37 H 1.086435 2.132323 3.392723 3.870798 3.402764 38 H 2.147295 1.085096 2.157114 3.405712 3.873512 39 H 3.869560 3.406307 2.156253 1.085015 2.146411 40 H 3.398285 3.873895 3.398936 2.141995 1.085954 41 H 8.316967 9.119981 8.775481 7.524387 6.534914 42 H 11.958240 12.928964 12.694766 11.426330 10.321119 43 H 11.059146 12.156804 12.105139 10.921861 9.690220 44 H 7.169285 8.152497 8.041087 6.890745 5.700503 45 H 5.464520 6.395613 6.270104 5.143508 3.933849 46 H 6.445549 7.554755 7.757650 6.887501 5.650181 47 H 6.766153 8.039351 8.494973 7.773230 6.447079 48 H 7.829666 9.012294 9.225510 8.286284 6.983523 26 27 28 29 30 26 C 0.000000 27 C 1.395004 0.000000 28 C 2.408325 1.387062 0.000000 29 C 2.824920 2.430560 1.387656 0.000000 30 C 2.444106 2.789730 2.385999 1.391290 0.000000 31 C 1.395237 2.381765 2.725079 2.394618 1.385256 32 H 5.642323 5.539186 6.394757 7.251269 7.335351 33 H 3.065712 3.367331 3.751651 3.889156 3.626127 34 H 3.184998 3.592151 4.978480 5.863084 5.625333 35 H 2.767606 4.063136 5.025479 5.072925 4.104492 36 H 7.347989 8.362052 9.649033 10.072505 9.253234 37 H 8.450598 9.216143 10.585618 11.258942 10.648651 38 H 10.094180 10.686369 12.072943 12.891207 12.413686 39 H 7.875274 8.149327 9.442464 10.405390 10.200838 40 H 5.610388 6.097157 7.448667 8.293860 7.949721 41 H 2.146084 1.083116 2.151048 3.408078 3.872729 42 H 3.908494 3.405061 2.146623 1.083845 2.165798 43 H 3.410666 3.873293 3.384355 2.166265 1.084150 44 H 2.682937 3.883504 4.796930 4.857740 3.962500 45 H 3.446122 4.461413 5.671133 6.085139 5.388354 46 H 3.316573 3.697697 4.806326 5.501149 5.249675 47 H 4.012462 4.776006 5.716811 6.031581 5.442720 48 H 2.663904 3.240268 4.010402 4.314110 3.890017 31 32 33 34 35 31 C 0.000000 32 H 6.588658 0.000000 33 H 3.200088 4.157926 0.000000 34 H 4.425923 4.605144 4.698473 0.000000 35 H 2.819502 7.112631 4.916736 3.554238 0.000000 36 H 7.893654 8.756248 8.798154 5.360920 5.222038 37 H 9.280775 8.596490 9.690238 5.750070 6.883544 38 H 11.063131 8.882815 10.909624 7.094503 8.947744 39 H 9.007524 4.865150 7.874569 4.965402 7.882662 40 H 6.687629 4.311226 6.055202 2.724323 5.413943 41 H 3.369322 5.080741 3.842643 3.145167 4.548698 42 H 3.389590 8.037298 4.642553 6.915717 6.083726 43 H 2.135291 8.175861 4.239673 6.547301 4.567584 44 H 2.760201 5.171161 2.749232 3.592789 2.669904 45 H 4.076951 4.575003 3.817345 2.518709 3.023011 46 H 4.237699 7.170031 6.126955 2.753119 3.055104 47 H 4.426325 8.432885 6.848410 4.006738 2.517169 48 H 3.062588 7.765464 5.702023 3.824577 2.469025 36 37 38 39 40 36 H 0.000000 37 H 2.351058 0.000000 38 H 4.736225 2.458349 0.000000 39 H 6.291289 4.955785 4.300917 0.000000 40 H 4.749933 4.302981 4.958971 2.469032 0.000000 41 H 8.261965 8.849495 10.154408 7.486352 5.598299 42 H 11.135476 12.338005 13.963726 11.404469 9.340217 43 H 9.758639 11.310846 13.154322 11.064202 8.780191 44 H 6.306247 7.573222 9.162333 7.084449 4.831149 45 H 5.033039 5.963200 7.419487 5.417799 3.110989 46 H 5.695884 6.591622 8.430789 7.351748 5.151666 47 H 5.222957 6.656928 8.823675 8.392503 6.077250 48 H 6.610220 7.918116 9.904028 8.709257 6.363868 41 42 43 44 45 41 H 0.000000 42 H 4.291550 0.000000 43 H 4.956337 2.527614 0.000000 44 H 4.366691 5.848429 4.457150 0.000000 45 H 4.540006 7.137562 6.035563 1.774774 0.000000 46 H 3.550848 6.469208 6.077145 4.781316 4.389019 47 H 4.953518 6.960749 6.013852 4.991922 4.825161 48 H 3.607584 5.224149 4.578530 4.443727 4.721871 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.770432 1.770518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356768 0.0779496 0.0649366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3142.7334952067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3142.7287615487 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.039500 -0.101479 0.118492 Rot= 0.999992 0.003756 0.000431 -0.000862 Ang= 0.44 deg. B after Tr= -0.018937 -0.025769 0.047239 Rot= 0.999999 0.001191 0.000588 0.000887 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27547430 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000304127 0.000567070 -0.000013682 2 9 0.000439861 0.000691599 0.000416691 3 9 0.000013994 0.000052444 -0.000037905 4 8 -0.000550053 0.000557056 0.001201273 5 7 -0.000014224 -0.000026117 0.000271647 6 7 -0.000494502 0.000576204 0.000039656 7 7 0.000098327 0.000224884 0.000484752 8 7 0.001212925 0.000033494 0.000210357 9 7 0.000996747 0.000462669 -0.000383391 10 6 0.000225306 -0.000013106 -0.000592765 11 6 0.000174867 -0.000830032 0.000019405 12 6 -0.000607954 0.000638353 0.000380609 13 6 0.001573114 -0.002023565 0.000369826 14 6 -0.000293187 -0.000685763 -0.000214307 15 6 -0.000168692 0.000264836 0.000030499 16 6 -0.001363481 -0.001327559 -0.001172018 17 6 0.000569263 -0.000315170 0.000399879 18 6 -0.000675393 0.001057859 -0.000514790 19 6 -0.001643430 -0.001174386 0.001348275 20 6 -0.000078126 -0.001209123 0.002027705 21 6 -0.000315087 -0.000228302 -0.001054270 22 6 0.000856541 -0.000152426 0.000572670 23 6 0.000390930 0.000734360 -0.001095197 24 6 -0.000214250 -0.000366307 0.000145430 25 6 -0.000161027 0.001901445 -0.000256436 26 6 -0.000787264 -0.000538034 -0.000590004 27 6 0.000749032 0.000188359 -0.000274987 28 6 -0.000237352 0.000167661 -0.000160261 29 6 -0.000152609 -0.000086234 0.000177988 30 6 0.000303274 -0.000024120 -0.000184940 31 6 -0.000220059 0.000210047 -0.000518153 32 1 0.000000162 -0.000051643 -0.000118172 33 1 -0.000110468 0.000043537 0.000036077 34 1 0.000756018 0.000584209 0.000340955 35 1 -0.000022709 0.000576594 0.000381615 36 1 0.000311716 -0.000294223 0.000341745 37 1 -0.000408493 0.000284540 -0.000411936 38 1 0.000133716 0.000021036 0.000025056 39 1 0.000031820 -0.000074062 0.000033458 40 1 0.000261545 -0.000355999 -0.001070880 41 1 -0.000208165 0.000231165 -0.000295777 42 1 -0.000016404 0.000042089 -0.000023888 43 1 -0.000020376 0.000033804 -0.000045772 44 1 0.000636598 -0.000524933 -0.000199589 45 1 -0.000564659 0.000109663 0.000127379 46 1 -0.000159923 0.000028128 -0.000098627 47 1 0.000082952 0.000052147 -0.000085770 48 1 -0.000026693 -0.000034149 0.000030572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027705 RMS 0.000596083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462790 RMS 0.000458833 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 18 20 DE= -8.99D-04 DEPred=-1.80D-03 R= 4.98D-01 Trust test= 4.98D-01 RLast= 5.91D-01 DXMaxT set to 1.91D-01 ITU= 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00255 0.00386 0.00518 0.00869 Eigenvalues --- 0.01044 0.01178 0.01435 0.01492 0.01645 Eigenvalues --- 0.01755 0.01809 0.01859 0.01955 0.02034 Eigenvalues --- 0.02060 0.02076 0.02115 0.02144 0.02151 Eigenvalues --- 0.02175 0.02180 0.02200 0.02209 0.02215 Eigenvalues --- 0.02228 0.02233 0.02245 0.02250 0.02255 Eigenvalues --- 0.02301 0.02320 0.02404 0.02475 0.02620 Eigenvalues --- 0.03039 0.03284 0.04450 0.04640 0.04982 Eigenvalues --- 0.05412 0.05579 0.05679 0.05777 0.05782 Eigenvalues --- 0.07180 0.08111 0.09059 0.09429 0.12442 Eigenvalues --- 0.15444 0.15916 0.15961 0.15981 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16015 0.16048 0.16088 0.16528 0.17812 Eigenvalues --- 0.19363 0.19892 0.20250 0.21217 0.22265 Eigenvalues --- 0.22442 0.22964 0.23269 0.23525 0.23730 Eigenvalues --- 0.23790 0.24039 0.24227 0.24750 0.24990 Eigenvalues --- 0.25015 0.25239 0.25781 0.25987 0.26488 Eigenvalues --- 0.27359 0.28919 0.29723 0.30024 0.30229 Eigenvalues --- 0.31451 0.33599 0.34271 0.34424 0.34518 Eigenvalues --- 0.34567 0.34589 0.34886 0.35251 0.35386 Eigenvalues --- 0.35395 0.35445 0.35493 0.35535 0.35560 Eigenvalues --- 0.35664 0.35884 0.35985 0.37225 0.37675 Eigenvalues --- 0.39320 0.41538 0.41769 0.42328 0.42766 Eigenvalues --- 0.43427 0.45134 0.45189 0.45848 0.46441 Eigenvalues --- 0.46605 0.46779 0.46865 0.47207 0.47668 Eigenvalues --- 0.47833 0.48333 0.48896 0.50497 0.52148 Eigenvalues --- 0.52649 0.53314 0.56541 0.57225 0.58342 Eigenvalues --- 0.61383 0.67277 1.22634 RFO step: Lambda=-1.39154118D-03 EMin= 4.90154205D-04 Quartic linear search produced a step of -0.03987. Iteration 1 RMS(Cart)= 0.24140090 RMS(Int)= 0.01369206 Iteration 2 RMS(Cart)= 0.04357463 RMS(Int)= 0.00039700 Iteration 3 RMS(Cart)= 0.00094927 RMS(Int)= 0.00013156 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30731 0.00028 -0.00017 0.00709 0.00694 3.31425 R2 3.24017 0.00090 0.00003 0.00924 0.00927 3.24944 R3 2.57107 0.00010 0.00005 0.00468 0.00472 2.57580 R4 2.53773 0.00002 -0.00001 0.00084 0.00084 2.53857 R5 2.66228 -0.00052 -0.00012 0.00264 0.00252 2.66480 R6 1.83673 0.00007 -0.00001 0.00023 0.00022 1.83695 R7 2.57043 -0.00043 -0.00007 -0.00541 -0.00548 2.56495 R8 2.55328 -0.00032 0.00004 0.00011 0.00017 2.55344 R9 2.72685 -0.00013 -0.00011 -0.00582 -0.00593 2.72092 R10 2.50549 0.00025 0.00002 0.00234 0.00234 2.50783 R11 2.56701 -0.00040 0.00006 0.00085 0.00090 2.56791 R12 2.49503 0.00005 -0.00002 -0.00116 -0.00117 2.49386 R13 2.46214 0.00028 0.00010 -0.00344 -0.00334 2.45879 R14 2.60372 -0.00075 0.00008 -0.00291 -0.00285 2.60087 R15 2.20812 0.00030 0.00001 0.00039 0.00040 2.20852 R16 2.04310 -0.00004 -0.00002 -0.00033 -0.00035 2.04275 R17 2.04561 0.00005 0.00003 0.00120 0.00123 2.04684 R18 2.93367 0.00030 -0.00011 0.00611 0.00599 2.93966 R19 2.06813 -0.00076 -0.00004 -0.00973 -0.00977 2.05836 R20 2.06067 0.00017 0.00007 -0.00291 -0.00284 2.05783 R21 2.94582 0.00087 0.00015 0.00376 0.00392 2.94974 R22 2.87023 0.00179 0.00016 0.01053 0.01070 2.88093 R23 2.89477 -0.00011 0.00001 0.00398 0.00399 2.89876 R24 2.84035 -0.00061 0.00005 0.00724 0.00729 2.84765 R25 2.06878 0.00036 -0.00004 0.00567 0.00564 2.07442 R26 2.06458 -0.00015 0.00001 -0.00024 -0.00023 2.06434 R27 2.06539 -0.00011 -0.00002 -0.00117 -0.00119 2.06420 R28 2.06579 -0.00004 0.00001 -0.00080 -0.00079 2.06500 R29 2.59783 -0.00055 0.00003 -0.00299 -0.00298 2.59485 R30 2.04182 0.00021 -0.00003 0.00127 0.00124 2.04306 R31 2.76338 -0.00016 0.00011 -0.00349 -0.00339 2.75999 R32 2.69249 0.00035 0.00003 0.00103 0.00105 2.69354 R33 2.65307 -0.00095 -0.00003 -0.00551 -0.00553 2.64754 R34 2.65090 0.00041 0.00000 0.00348 0.00349 2.65440 R35 2.61365 0.00064 -0.00002 0.00285 0.00283 2.61648 R36 2.05306 0.00022 -0.00003 0.00144 0.00141 2.05447 R37 2.65366 -0.00021 -0.00003 0.00057 0.00054 2.65420 R38 2.05053 -0.00002 -0.00001 -0.00015 -0.00016 2.05038 R39 2.65057 0.00022 -0.00004 0.00008 0.00003 2.65060 R40 2.61726 0.00029 -0.00000 0.00070 0.00070 2.61796 R41 2.05038 -0.00000 -0.00001 -0.00068 -0.00069 2.04969 R42 2.05216 0.00063 -0.00014 0.00374 0.00361 2.05576 R43 2.63618 0.00079 0.00006 0.00317 0.00322 2.63940 R44 2.63662 0.00064 0.00008 0.00379 0.00387 2.64048 R45 2.62117 0.00025 0.00001 0.00093 0.00094 2.62211 R46 2.04679 -0.00038 -0.00004 -0.00292 -0.00296 2.04383 R47 2.62229 -0.00023 -0.00002 -0.00111 -0.00113 2.62116 R48 2.62916 -0.00043 -0.00004 -0.00225 -0.00228 2.62687 R49 2.04817 0.00004 0.00000 0.00027 0.00027 2.04844 R50 2.61776 0.00007 0.00000 0.00041 0.00042 2.61817 R51 2.04875 0.00005 0.00000 0.00004 0.00004 2.04879 A1 1.55832 -0.00032 0.00002 0.00065 0.00061 1.55894 A2 1.85323 0.00032 -0.00024 0.00635 0.00612 1.85935 A3 1.91354 -0.00014 0.00003 -0.00013 -0.00009 1.91345 A4 2.08907 0.00025 0.00032 0.01540 0.01572 2.10479 A5 2.27551 -0.00012 -0.00034 -0.01506 -0.01540 2.26011 A6 1.77350 0.00010 -0.00004 -0.00012 -0.00021 1.77329 A7 1.77974 -0.00019 -0.00008 -0.00338 -0.00349 1.77625 A8 1.96451 -0.00019 0.00000 0.00510 0.00498 1.96949 A9 2.02487 -0.00003 0.00006 0.00094 0.00096 2.02584 A10 2.11379 0.00005 -0.00004 -0.00002 -0.00004 2.11375 A11 2.14450 -0.00002 -0.00002 -0.00096 -0.00096 2.14354 A12 1.93298 0.00026 0.00003 0.00271 0.00269 1.93566 A13 2.13971 -0.00021 -0.00011 -0.00422 -0.00439 2.13532 A14 2.21050 -0.00005 0.00008 0.00146 0.00147 2.21197 A15 1.94882 -0.00031 -0.00006 -0.00750 -0.00756 1.94126 A16 1.91260 0.00015 -0.00027 0.00010 -0.00016 1.91245 A17 1.85073 0.00021 0.00035 0.00417 0.00449 1.85521 A18 1.92805 -0.00019 -0.00011 0.00895 0.00885 1.93690 A19 1.92532 0.00022 0.00006 -0.00503 -0.00497 1.92035 A20 1.89618 -0.00006 0.00004 -0.00082 -0.00077 1.89541 A21 1.92506 -0.00055 -0.00006 -0.01234 -0.01252 1.91254 A22 1.91580 0.00045 0.00018 0.02441 0.02465 1.94045 A23 1.85331 0.00064 0.00024 0.00481 0.00512 1.85843 A24 1.92868 -0.00016 -0.00029 0.00681 0.00642 1.93510 A25 1.89564 -0.00016 0.00006 -0.00472 -0.00469 1.89095 A26 1.94397 -0.00021 -0.00011 -0.01966 -0.01976 1.92421 A27 1.92895 0.00080 0.00017 -0.00004 0.00013 1.92908 A28 1.94139 -0.00133 0.00002 0.00252 0.00255 1.94393 A29 1.89532 0.00001 -0.00032 0.00848 0.00817 1.90349 A30 1.91774 0.00042 0.00014 -0.00080 -0.00066 1.91708 A31 1.89480 -0.00032 0.00014 -0.00401 -0.00388 1.89091 A32 1.88436 0.00041 -0.00016 -0.00636 -0.00654 1.87782 A33 1.91845 0.00018 -0.00000 -0.00060 -0.00060 1.91785 A34 1.93868 0.00003 -0.00007 -0.00004 -0.00011 1.93857 A35 1.93133 -0.00001 0.00012 0.00179 0.00191 1.93324 A36 1.89793 -0.00008 -0.00004 0.00069 0.00064 1.89857 A37 1.88833 -0.00007 -0.00000 -0.00073 -0.00074 1.88760 A38 1.88793 -0.00005 -0.00000 -0.00114 -0.00114 1.88678 A39 1.98037 0.00011 0.00002 -0.00454 -0.00505 1.97532 A40 2.11918 0.00227 0.00002 0.01489 0.01445 2.13363 A41 2.18179 -0.00235 0.00001 -0.00713 -0.00758 2.17421 A42 1.93392 -0.00019 0.00003 -0.00399 -0.00500 1.92892 A43 2.10226 0.00059 0.00004 0.00663 0.00573 2.10799 A44 2.24569 -0.00040 -0.00004 -0.00651 -0.00741 2.23828 A45 1.98753 0.00059 -0.00008 0.00261 0.00241 1.98993 A46 2.08063 -0.00059 0.00024 -0.00953 -0.00924 2.07139 A47 2.21427 0.00000 -0.00013 0.00713 0.00706 2.22133 A48 2.11742 -0.00006 -0.00004 0.00223 0.00216 2.11958 A49 2.09560 -0.00103 0.00017 -0.01160 -0.01145 2.08415 A50 2.07002 0.00110 -0.00013 0.00919 0.00905 2.07907 A51 2.11202 -0.00040 0.00004 -0.00595 -0.00592 2.10610 A52 2.09522 -0.00041 0.00006 -0.00215 -0.00211 2.09311 A53 2.07564 0.00082 -0.00008 0.00781 0.00770 2.08334 A54 2.09431 -0.00018 0.00005 0.00044 0.00049 2.09479 A55 2.10201 0.00023 -0.00002 0.00020 0.00018 2.10219 A56 2.08684 -0.00005 -0.00003 -0.00064 -0.00066 2.08618 A57 2.09705 -0.00070 0.00005 -0.00099 -0.00094 2.09611 A58 2.10201 0.00038 -0.00002 -0.00178 -0.00180 2.10021 A59 2.08412 0.00032 -0.00003 0.00276 0.00273 2.08685 A60 2.09741 0.00009 -0.00006 -0.00074 -0.00080 2.09661 A61 2.08794 -0.00012 -0.00002 0.00106 0.00103 2.08897 A62 2.09781 0.00003 0.00008 -0.00036 -0.00028 2.09752 A63 2.10849 -0.00092 0.00013 -0.00571 -0.00558 2.10290 A64 2.08464 0.00034 -0.00015 0.00382 0.00365 2.08829 A65 2.08926 0.00060 0.00005 0.00144 0.00146 2.09072 A66 2.10033 0.00124 0.00016 0.01162 0.01170 2.11203 A67 2.13616 -0.00057 -0.00009 -0.00887 -0.00902 2.12714 A68 2.04574 -0.00068 -0.00008 -0.00369 -0.00388 2.04186 A69 2.09293 0.00006 0.00000 -0.00035 -0.00039 2.09254 A70 2.08508 0.00015 0.00005 0.00090 0.00096 2.08604 A71 2.10503 -0.00021 -0.00005 -0.00041 -0.00046 2.10457 A72 2.07302 -0.00003 -0.00002 -0.00067 -0.00068 2.07235 A73 2.07529 -0.00016 -0.00002 -0.00145 -0.00146 2.07383 A74 2.13487 0.00020 0.00004 0.00212 0.00213 2.13700 A75 2.06506 0.00002 -0.00001 0.00001 -0.00003 2.06503 A76 2.09581 0.00002 0.00002 -0.00056 -0.00054 2.09526 A77 2.12232 -0.00004 -0.00002 0.00057 0.00055 2.12286 A78 2.08016 0.00011 -0.00001 -0.00068 -0.00070 2.07946 A79 2.12267 -0.00009 0.00000 -0.00019 -0.00019 2.12249 A80 2.08035 -0.00001 0.00001 0.00086 0.00087 2.08122 A81 2.08176 -0.00016 0.00001 -0.00336 -0.00338 2.07837 A82 2.05382 -0.00015 -0.00007 0.00051 0.00041 2.05423 A83 2.14759 0.00030 0.00006 0.00275 0.00275 2.15034 A84 3.10977 0.00246 0.00012 0.08610 0.08622 3.19599 A85 3.13861 0.00017 0.00016 0.00705 0.00720 3.14581 D1 0.00909 -0.00013 -0.00084 -0.03721 -0.03806 -0.02897 D2 3.08853 0.00026 0.00016 0.01670 0.01717 3.10570 D3 0.00051 0.00017 0.00075 0.05166 0.05239 0.05290 D4 3.09160 0.00008 0.00135 -0.02286 -0.02191 3.06969 D5 1.06397 -0.00064 0.00120 -0.01195 -0.01079 1.05318 D6 -1.06519 -0.00037 0.00149 -0.02851 -0.02690 -1.09209 D7 3.11468 -0.00074 0.00138 -0.02123 -0.01994 3.09474 D8 0.01545 -0.00012 -0.00021 -0.00582 -0.00604 0.00941 D9 3.06000 -0.00020 -0.00015 -0.00478 -0.00491 3.05509 D10 -0.01665 -0.00005 0.00008 -0.00468 -0.00461 -0.02127 D11 3.12738 0.00006 -0.00016 0.01515 0.01495 -3.14085 D12 -3.04754 0.00002 -0.00005 -0.00827 -0.00830 -3.05584 D13 0.09649 0.00013 -0.00029 0.01156 0.01127 0.10776 D14 -1.57264 -0.00023 -0.00069 0.01437 0.01369 -1.55895 D15 2.56853 0.00011 -0.00033 0.00800 0.00768 2.57621 D16 0.52500 -0.00000 -0.00043 0.00663 0.00620 0.53120 D17 1.44889 -0.00032 -0.00058 0.01719 0.01661 1.46550 D18 -0.69313 0.00002 -0.00022 0.01082 0.01060 -0.68253 D19 -2.73666 -0.00010 -0.00032 0.00945 0.00913 -2.72754 D20 -0.01009 0.00025 0.00029 0.01482 0.01514 0.00506 D21 3.12476 0.00009 0.00002 0.01056 0.01059 3.13535 D22 0.00066 -0.00028 -0.00025 -0.01763 -0.01788 -0.01722 D23 -3.13406 -0.00012 0.00003 -0.01329 -0.01324 3.13588 D24 0.00958 0.00018 0.00009 0.01257 0.01267 0.02225 D25 -3.13458 0.00007 0.00034 -0.00826 -0.00797 3.14064 D26 -0.01613 0.00006 0.00069 0.01172 0.01246 -0.00367 D27 -3.09297 -0.00055 -0.00036 -0.04537 -0.04519 -3.13816 D28 0.01671 0.00008 -0.00010 0.02963 0.02966 0.04637 D29 -3.08583 -0.00003 -0.00101 0.02416 0.02322 -3.06262 D30 0.81428 -0.00001 0.00183 -0.09215 -0.09025 0.72403 D31 2.93581 0.00008 0.00182 -0.06517 -0.06335 2.87246 D32 -1.21010 -0.00038 0.00154 -0.08837 -0.08687 -1.29697 D33 2.94745 -0.00015 0.00137 -0.09091 -0.08949 2.85797 D34 -1.21421 -0.00006 0.00136 -0.06392 -0.06258 -1.27679 D35 0.92307 -0.00053 0.00108 -0.08713 -0.08610 0.83697 D36 -1.23901 -0.00021 0.00139 -0.08941 -0.08797 -1.32698 D37 0.88252 -0.00012 0.00138 -0.06243 -0.06107 0.82145 D38 3.01979 -0.00059 0.00110 -0.08563 -0.08459 2.93520 D39 -1.01422 -0.00088 0.00030 -0.01552 -0.01511 -1.02932 D40 1.12101 -0.00070 0.00061 -0.01484 -0.01411 1.10690 D41 -3.09089 -0.00097 0.00023 -0.01582 -0.01547 -3.10636 D42 -3.14121 -0.00038 0.00045 -0.02073 -0.02035 3.12162 D43 -1.00598 -0.00020 0.00076 -0.02005 -0.01935 -1.02534 D44 1.06530 -0.00047 0.00037 -0.02103 -0.02072 1.04458 D45 1.03325 0.00007 0.00064 -0.00623 -0.00564 1.02760 D46 -3.11471 0.00024 0.00095 -0.00554 -0.00465 -3.11936 D47 -1.04343 -0.00003 0.00056 -0.00652 -0.00601 -1.04943 D48 -0.09013 0.00076 0.00159 0.14593 0.14753 0.05740 D49 3.09994 0.00107 0.00189 0.16982 0.17175 -3.01150 D50 1.98008 0.00038 0.00168 0.13162 0.13321 2.11329 D51 -1.11304 0.00069 0.00198 0.15551 0.15742 -0.95562 D52 -2.17513 -0.00005 0.00129 0.12438 0.12570 -2.04942 D53 1.01494 0.00025 0.00159 0.14827 0.14992 1.16486 D54 0.99927 -0.00038 0.00015 -0.00849 -0.00834 0.99093 D55 3.10055 -0.00034 0.00005 -0.00805 -0.00800 3.09255 D56 -1.08538 -0.00040 0.00008 -0.00833 -0.00825 -1.09362 D57 -1.14975 0.00046 -0.00009 -0.01110 -0.01119 -1.16094 D58 0.95153 0.00050 -0.00019 -0.01066 -0.01085 0.94068 D59 3.04879 0.00045 -0.00016 -0.01094 -0.01110 3.03769 D60 3.07626 -0.00009 -0.00006 -0.00062 -0.00068 3.07558 D61 -1.10564 -0.00005 -0.00016 -0.00018 -0.00034 -1.10599 D62 0.99161 -0.00011 -0.00012 -0.00046 -0.00059 0.99103 D63 2.76450 -0.00057 -0.00659 0.11640 0.10973 2.87423 D64 -0.44670 -0.00000 -0.00546 0.17702 0.17162 -0.27508 D65 -1.37699 -0.00016 -0.00627 0.11751 0.11116 -1.26583 D66 1.69499 0.00041 -0.00514 0.17812 0.17305 1.86804 D67 0.68665 -0.00006 -0.00611 0.10852 0.10235 0.78899 D68 -2.52456 0.00050 -0.00498 0.16913 0.16423 -2.36032 D69 -0.00952 -0.00018 -0.00054 -0.05715 -0.05770 -0.06722 D70 3.08947 -0.00008 0.00046 -0.05163 -0.05104 3.03843 D71 -3.09535 -0.00012 -0.00121 0.02465 0.02313 -3.07222 D72 0.00364 -0.00002 -0.00021 0.03017 0.02979 0.03343 D73 -2.85474 0.00012 -0.00782 0.18111 0.17336 -2.68138 D74 0.30551 -0.00002 -0.00820 0.19303 0.18485 0.49036 D75 0.33149 -0.00001 -0.00887 0.17504 0.16615 0.49764 D76 -2.79145 -0.00015 -0.00924 0.18695 0.17764 -2.61381 D77 -3.12448 0.00000 -0.00037 0.00319 0.00289 -3.12159 D78 0.04405 -0.00012 -0.00118 0.01582 0.01466 0.05871 D79 -0.00127 0.00012 0.00000 -0.00877 -0.00879 -0.01006 D80 -3.11593 -0.00001 -0.00081 0.00386 0.00299 -3.11294 D81 3.12259 0.00009 0.00049 -0.00301 -0.00250 3.12009 D82 0.02394 -0.00041 -0.00055 0.00934 0.00882 0.03275 D83 -0.00085 -0.00003 0.00012 0.00865 0.00879 0.00793 D84 -3.09951 -0.00053 -0.00092 0.02100 0.02011 -3.07940 D85 0.00018 -0.00008 -0.00012 0.00467 0.00455 0.00473 D86 -3.13289 -0.00007 -0.00022 0.00407 0.00384 -3.12905 D87 3.11514 0.00002 0.00069 -0.00798 -0.00731 3.10783 D88 -0.01793 0.00004 0.00058 -0.00858 -0.00801 -0.02595 D89 -3.13909 0.00002 0.00015 -0.00615 -0.00600 3.13810 D90 0.00298 -0.00004 0.00010 -0.00027 -0.00018 0.00280 D91 -0.00594 0.00001 0.00026 -0.00556 -0.00530 -0.01124 D92 3.13613 -0.00005 0.00021 0.00033 0.00052 3.13665 D93 3.13699 0.00006 -0.00003 0.00606 0.00602 -3.14018 D94 -0.01193 0.00012 0.00015 0.00023 0.00039 -0.01154 D95 -0.00509 0.00012 0.00002 0.00016 0.00019 -0.00489 D96 3.12919 0.00018 0.00020 -0.00567 -0.00544 3.12375 D97 0.00404 -0.00009 -0.00014 -0.00445 -0.00456 -0.00051 D98 3.10258 0.00041 0.00091 -0.01678 -0.01584 3.08675 D99 -3.13019 -0.00014 -0.00032 0.00141 0.00110 -3.12909 D100 -0.03165 0.00035 0.00072 -0.01092 -0.01018 -0.04183 D101 -3.08976 0.00001 -0.00003 -0.00096 -0.00086 -3.09063 D102 0.03345 0.00016 0.00016 0.00747 0.00774 0.04118 D103 0.00580 -0.00028 -0.00031 -0.02382 -0.02410 -0.01830 D104 3.12901 -0.00013 -0.00013 -0.01538 -0.01550 3.11351 D105 -0.04665 0.00046 0.00038 0.01760 0.01809 -0.02856 D106 3.08851 -0.00004 0.00002 -0.00002 0.00017 3.08868 D107 -3.14120 0.00071 0.00066 0.04037 0.04096 -3.10024 D108 -0.00604 0.00021 0.00030 0.02275 0.02303 0.01700 D109 3.13915 0.00010 0.00009 0.00570 0.00580 -3.13824 D110 -0.00096 0.00014 0.00009 0.00994 0.01008 0.00912 D111 0.01615 -0.00006 -0.00010 -0.00284 -0.00291 0.01324 D112 -3.12396 -0.00001 -0.00009 0.00139 0.00137 -3.12259 D113 3.13910 0.00013 0.00016 0.01081 0.01100 -3.13308 D114 -0.00108 -0.00003 -0.00003 0.00203 0.00201 0.00093 D115 -0.00397 0.00008 0.00015 0.00657 0.00672 0.00274 D116 3.13902 -0.00007 -0.00004 -0.00221 -0.00227 3.13675 D117 0.00381 -0.00016 -0.00016 -0.00814 -0.00834 -0.00453 D118 -3.13817 -0.00023 -0.00026 -0.01354 -0.01381 3.13121 D119 -3.13921 -0.00000 0.00003 0.00077 0.00079 -3.13842 D120 0.00199 -0.00008 -0.00006 -0.00462 -0.00467 -0.00268 D121 3.13648 -0.00048 -0.00042 -0.02414 -0.02453 3.11195 D122 0.00122 0.00001 -0.00006 -0.00677 -0.00682 -0.00560 D123 -0.00474 -0.00041 -0.00033 -0.01887 -0.01919 -0.02393 D124 -3.14000 0.00009 0.00002 -0.00150 -0.00148 -3.14148 Item Value Threshold Converged? Maximum Force 0.002463 0.000002 NO RMS Force 0.000459 0.000001 NO Maximum Displacement 1.371968 0.000006 NO RMS Displacement 0.273540 0.000004 NO Predicted change in Energy=-9.783674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.153883 7.233827 6.383332 2 9 0 -1.723480 11.258479 3.323402 3 9 0 1.781366 9.434621 -0.399318 4 8 0 0.898931 8.035927 4.108205 5 7 0 1.540475 10.447990 5.187594 6 7 0 2.410912 9.777608 5.984609 7 7 0 3.507132 11.299438 4.690323 8 7 0 -0.600997 7.445518 6.439046 9 7 0 3.929478 5.849938 12.325391 10 6 0 3.567828 10.328065 5.638639 11 6 0 2.215748 11.331841 4.420379 12 6 0 0.146740 10.087662 5.158605 13 6 0 -0.131171 8.998627 4.083123 14 6 0 -1.526858 8.337188 4.309102 15 6 0 -1.804828 7.284994 3.228065 16 6 0 -1.620818 7.705383 5.673935 17 6 0 -2.309718 6.623039 7.751217 18 6 0 -0.963034 6.863590 7.632588 19 6 0 3.068488 5.978960 11.545705 20 6 0 0.072194 6.609415 8.631000 21 6 0 -0.062587 5.587276 9.579642 22 6 0 0.918071 5.375490 10.533856 23 6 0 2.059969 6.192831 10.561430 24 6 0 2.196274 7.223542 9.619914 25 6 0 1.212637 7.428672 8.666177 26 6 0 -0.075210 9.656192 2.708844 27 6 0 0.831076 9.221004 1.739277 28 6 0 0.904158 9.875141 0.517769 29 6 0 0.110095 10.970429 0.211599 30 6 0 -0.786709 11.423801 1.172080 31 6 0 -0.859612 10.767763 2.390212 32 1 0 4.494287 10.018271 6.101467 33 1 0 1.719079 11.977701 3.706668 34 1 0 0.891861 7.646378 4.998781 35 1 0 -2.304076 9.109910 4.247004 36 1 0 -2.847307 6.233161 8.604366 37 1 0 -0.926864 4.928498 9.548048 38 1 0 0.815442 4.575433 11.259548 39 1 0 3.069328 7.866465 9.649799 40 1 0 1.298906 8.261133 7.971188 41 1 0 1.477138 8.380317 1.952807 42 1 0 0.202505 11.455019 -0.753628 43 1 0 -1.426031 12.280903 0.992980 44 1 0 -0.456349 10.976600 4.978305 45 1 0 -0.089941 9.702443 6.149271 46 1 0 -1.007804 6.537951 3.223007 47 1 0 -2.757693 6.781416 3.405949 48 1 0 -1.844508 7.747160 2.238657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.254242 0.000000 3 F 8.672054 5.428540 0.000000 4 O 4.716447 4.228215 4.801333 0.000000 5 N 5.813573 3.845193 5.683180 2.719322 0.000000 6 N 6.131619 5.134998 6.424055 2.973287 1.357315 7 N 7.985274 5.406427 5.688608 4.218066 2.199996 8 N 2.562254 5.050335 7.509688 2.833935 3.894467 9 N 9.348648 11.926612 13.393377 9.026899 8.820293 10 C 7.437088 5.850123 6.359766 3.836554 2.080381 11 C 7.034192 4.089775 5.197847 3.562936 1.351224 12 C 4.531937 2.869932 5.830006 2.424613 1.439851 13 C 4.188350 2.866977 4.892869 1.410152 2.472834 14 C 2.857805 3.089370 5.858150 2.452666 3.825672 15 C 3.431950 3.975461 5.535304 2.940894 5.003534 16 C 1.753824 4.261459 7.172832 2.984946 4.213335 17 C 1.719531 6.437121 9.543228 5.056008 6.002200 18 C 2.549027 6.201807 8.868678 4.154824 5.009339 19 C 8.181851 10.883132 12.501274 8.015891 7.920393 20 C 3.981140 7.280718 9.615077 4.813950 5.361675 21 C 4.741691 8.605908 10.852736 6.071000 6.744364 22 C 6.104185 9.673573 11.694277 6.954659 7.395956 23 C 6.761984 9.610636 11.433495 6.810957 6.874181 24 C 6.252980 8.443415 10.268692 5.720316 5.520200 25 C 4.931110 7.199546 9.302177 4.608935 4.617825 26 C 5.371029 2.379454 3.627208 2.352110 3.062937 27 C 6.433973 3.631324 2.349952 2.649685 3.728221 28 C 7.605857 4.085300 1.343355 4.034100 4.747665 29 C 7.918715 3.623298 2.350547 4.941366 5.203792 30 C 7.093416 2.352245 3.608482 4.789562 4.742609 31 C 5.804946 1.363053 4.066142 3.675174 3.699732 32 H 8.144144 6.922167 7.068295 4.563920 3.121671 33 H 7.308532 3.537709 4.830141 4.046166 2.136599 34 H 4.295954 4.763841 5.755737 0.972072 2.881906 35 H 2.967450 2.409664 6.195529 3.381118 4.178007 36 H 2.455262 7.376001 10.617923 6.123702 6.977947 37 H 4.504396 8.913444 11.251211 6.525453 7.454268 38 H 6.826425 10.681369 12.667828 7.945042 8.478280 39 H 7.056798 8.631342 10.251961 5.953873 5.377075 40 H 4.837765 6.302445 8.466121 3.890159 3.548112 41 H 6.510787 4.517334 2.595497 2.258023 3.839679 42 H 8.945390 4.513338 2.588502 5.984364 6.172713 43 H 7.583821 2.562165 4.508571 5.755857 5.454769 44 H 4.822774 2.103279 6.025272 3.352822 2.076183 45 H 3.941648 3.615969 6.815977 2.814444 2.034433 46 H 3.882982 4.775527 5.412154 2.581307 5.063767 47 H 3.037508 4.595705 6.490194 3.929103 5.923873 48 H 4.376792 3.677048 4.790971 3.332424 5.239162 6 7 8 9 10 6 N 0.000000 7 N 2.278780 0.000000 8 N 3.836242 5.898089 0.000000 9 N 7.611712 9.389871 7.597377 0.000000 10 C 1.327084 1.358879 5.131163 8.055871 0.000000 11 C 2.213717 1.319694 5.206974 9.771251 2.078424 12 C 2.429998 3.602766 3.029780 9.144957 3.462957 13 C 3.268737 4.347375 2.860639 9.712780 4.227248 14 C 4.515326 5.853316 2.487761 10.010939 5.629129 15 C 5.619976 6.816956 3.432984 10.849101 6.628468 16 C 4.543730 6.338816 1.301138 8.859477 5.813928 17 C 5.946139 8.066816 2.306078 7.774852 7.261939 18 C 4.752983 6.950975 1.376319 6.854675 6.042113 19 C 6.766678 8.688852 6.457080 1.168701 7.352379 20 C 4.744517 7.023108 2.440680 5.394809 5.916252 21 C 6.049905 8.323288 3.688671 4.852290 7.154474 22 C 6.504066 8.714543 4.833224 3.535996 7.450662 23 C 5.824181 7.914645 5.063992 2.593106 6.603610 24 C 4.448008 6.529329 4.241689 3.494336 5.231613 25 C 3.760874 6.004578 2.872223 4.823222 4.808263 26 C 4.114144 4.411314 4.367830 11.090675 4.723012 27 C 4.563828 4.493311 5.224079 11.533862 4.890851 28 C 5.671521 5.119991 6.574958 12.836462 5.789956 29 C 6.328050 5.630904 7.191088 13.694929 6.466940 30 C 6.007925 5.552529 6.603193 13.330668 6.333465 31 C 4.959478 4.964035 5.243782 12.075934 5.508888 32 H 2.100482 2.146437 5.717948 7.512072 1.080975 33 H 3.241613 2.150524 5.778349 10.803598 3.141924 34 H 2.796697 4.503292 2.084066 8.132252 3.842091 35 H 5.069143 6.225810 3.236623 10.711907 6.156283 36 H 6.861130 9.020299 3.347287 7.740653 8.168093 37 H 6.881331 9.156783 4.013412 5.669810 8.039966 38 H 7.578465 9.778146 5.786270 3.529533 8.500766 39 H 4.185642 6.047592 4.894631 3.459051 4.732587 40 H 2.735462 4.987147 2.573386 5.629641 3.854997 41 H 4.368041 4.487331 5.031782 10.954784 4.663697 42 H 7.286604 6.370351 8.273831 14.709453 7.311396 43 H 6.775320 6.242573 7.329479 14.087665 7.094671 44 H 3.266713 3.987021 3.824033 9.974859 4.129242 45 H 2.507395 4.197363 2.332136 8.315166 3.745854 46 H 5.459803 6.723796 3.366315 10.378030 6.413787 47 H 6.507006 7.830081 3.780482 11.186704 7.587875 48 H 6.021916 6.875274 4.390965 11.776271 6.893064 11 12 13 14 15 11 C 0.000000 12 C 2.524629 0.000000 13 C 3.326509 1.555601 0.000000 14 C 4.794521 2.566466 1.560933 0.000000 15 C 5.827832 3.923080 2.543382 1.533956 0.000000 16 C 5.426034 3.010827 2.534208 1.506909 2.488547 17 C 7.331245 4.975886 4.883073 3.924199 4.599131 18 C 6.355172 4.212699 4.224817 3.678987 4.504001 19 C 8.952697 8.137143 8.662929 8.890830 9.728210 20 C 6.680230 4.915414 5.141292 4.921481 5.759456 21 C 8.050394 6.312120 6.469447 6.122475 6.801484 22 C 8.633464 7.189773 7.472616 7.314157 8.027140 23 C 8.009133 6.929695 7.392026 7.520319 8.361084 24 C 6.626739 5.683930 6.262905 6.580779 7.541110 25 C 5.853868 4.528734 5.027421 5.226313 6.220837 26 C 3.314460 2.497350 1.524522 2.531379 2.980562 27 C 3.682561 3.593218 2.543419 3.597913 3.593412 28 C 4.367220 4.707038 3.814699 4.759132 4.625275 29 C 4.719981 5.025285 4.351426 5.138395 5.133072 30 C 4.424325 4.306852 3.845175 4.462724 4.732163 31 C 3.727949 3.023125 2.554686 3.167815 3.704742 32 H 3.121420 4.449153 5.148616 6.503291 7.443527 33 H 1.083143 2.855279 3.527042 4.914506 5.887995 34 H 3.958518 2.557463 1.927070 2.608271 3.246254 35 H 5.039430 2.791688 2.181916 1.097735 2.148907 36 H 8.314856 5.974510 5.955404 4.961835 5.576534 37 H 8.784749 6.858339 6.860356 6.278990 6.801918 38 H 9.715150 8.249445 8.483030 8.242928 8.871993 39 H 6.331214 5.800522 6.520189 7.061838 8.082956 40 H 4.783105 3.546028 4.207857 4.626186 5.751802 41 H 3.917391 3.868091 2.739929 3.818112 3.687454 42 H 5.553257 6.068548 5.435013 6.192156 6.105110 43 H 5.090219 4.963501 4.690307 5.153612 5.486182 44 H 2.752741 1.089236 2.195329 2.925802 4.302290 45 H 3.310621 1.088959 2.183122 2.704602 4.161531 46 H 5.899693 4.204755 2.750130 2.164781 1.092404 47 H 6.816932 4.736961 3.503314 2.179694 1.092330 48 H 5.839138 4.239000 2.811361 2.176184 1.092748 16 17 18 19 20 16 C 0.000000 17 C 2.441548 0.000000 18 C 2.231058 1.373134 0.000000 19 C 7.710241 6.613477 5.687550 0.000000 20 C 3.579340 2.539235 1.460524 4.227381 0.000000 21 C 4.708398 3.076612 2.496157 3.717856 1.401019 22 C 5.957616 4.440505 3.764353 2.452000 2.420524 23 C 6.302667 5.213112 4.262227 1.425359 2.802026 24 C 5.511181 4.914937 3.749701 2.453245 2.422152 25 C 4.130200 3.727357 2.474100 3.719882 1.404646 26 C 3.871218 6.294329 5.729757 10.074472 6.661571 27 C 4.877542 7.263431 6.596009 10.568012 7.408923 28 C 6.137540 8.557332 7.948364 11.894533 8.785309 29 C 6.594975 9.033335 8.549199 12.732981 9.481888 30 C 5.898226 8.285645 7.909790 12.333731 8.919166 31 C 4.554168 6.929786 6.537260 11.053763 7.556955 32 H 6.551850 7.780987 6.486809 6.927385 6.129742 33 H 5.768687 7.827004 6.982887 9.962746 7.468586 34 H 2.602473 4.344334 3.315166 7.097901 3.865251 35 H 2.115578 4.296984 4.278613 9.588448 5.578402 36 H 3.501306 1.081143 2.211850 6.611560 2.943767 37 H 4.816785 2.830611 2.723027 4.588784 2.159763 38 H 6.850622 5.125203 4.642572 2.669829 3.405695 39 H 6.150684 5.838224 4.618965 2.675283 3.406015 40 H 3.756463 3.969119 2.680326 4.595314 2.160636 41 H 4.888728 7.144919 6.365124 10.016117 7.050406 42 H 7.661452 10.099094 9.631631 13.764980 10.562581 43 H 6.548638 8.858109 8.581727 13.087214 9.630670 44 H 3.541292 5.484297 4.921260 8.973941 5.717854 45 H 2.560816 4.120239 3.319881 7.277465 3.968891 46 H 2.783115 4.712420 4.421815 9.284176 5.515242 47 H 2.699992 4.371169 4.592606 10.042108 5.944662 48 H 3.442806 5.645209 5.536441 10.671701 6.769805 21 22 23 24 25 21 C 0.000000 22 C 1.384582 0.000000 23 C 2.415750 1.404542 0.000000 24 C 2.789524 2.425776 1.402639 0.000000 25 C 2.418957 2.791155 2.416041 1.385364 0.000000 26 C 7.985243 8.974510 8.844036 7.670745 6.489239 27 C 8.687573 9.598966 9.407996 8.243668 7.165193 28 C 10.071640 10.980394 10.759667 9.568155 8.513338 29 C 10.805942 11.768821 11.564880 10.339618 9.232526 30 C 10.260433 11.275247 11.118746 9.894760 8.724674 31 C 8.897225 9.927523 9.809320 8.612116 7.404829 32 H 7.245448 7.347843 6.360123 5.046864 4.904384 33 H 8.860231 9.531070 8.976006 7.602383 6.748843 34 H 5.112256 5.982865 5.866885 4.820286 3.687830 35 H 6.772758 7.990785 8.211347 7.258079 5.892617 36 H 3.020430 4.317014 5.283283 5.239266 4.232755 37 H 1.087180 2.139020 3.398036 3.876388 3.406762 38 H 2.148684 1.085013 2.156894 3.406989 3.876120 39 H 3.874083 3.407994 2.156601 1.084651 2.146270 40 H 3.404453 3.878046 3.400947 2.144799 1.087862 41 H 8.266828 9.109113 8.901302 7.787157 6.785642 42 H 11.886007 12.840561 12.616312 11.379407 10.293910 43 H 10.972437 12.008657 11.864739 10.635882 9.454347 44 H 7.097335 8.007847 7.770945 6.531952 5.382724 45 H 5.357499 6.242051 6.033791 4.839122 3.633396 46 H 6.496462 7.649106 7.961331 7.187251 5.945742 47 H 6.841348 8.142169 8.646225 7.959311 6.622119 48 H 7.856869 9.059083 9.323595 8.431195 7.124646 26 27 28 29 30 26 C 0.000000 27 C 1.396711 0.000000 28 C 2.409960 1.387559 0.000000 29 C 2.828036 2.431893 1.387058 0.000000 30 C 2.447920 2.791282 2.384429 1.390082 0.000000 31 C 1.397284 2.382143 2.722811 2.393274 1.385476 32 H 5.702744 5.751821 6.639819 7.403937 7.359571 33 H 3.099118 3.501222 3.905628 3.977303 3.606926 34 H 3.196622 3.620429 5.004698 5.880271 5.632953 35 H 2.762645 4.016243 4.978507 5.057098 4.136623 36 H 7.359270 8.341891 9.629671 10.080996 9.296649 37 H 8.357698 9.082558 10.457909 11.169131 10.600257 38 H 9.986086 10.593258 11.978338 12.784782 12.297318 39 H 7.827394 8.331920 9.597745 10.366835 9.969723 40 H 5.614860 6.322731 7.636380 8.304503 7.783324 41 H 2.146912 1.081548 2.149916 3.407241 3.872639 42 H 3.911728 3.405951 2.145875 1.083988 2.165149 43 H 3.414383 3.874851 3.382794 2.165082 1.084174 44 H 2.653149 3.902676 4.791719 4.800248 3.846619 45 H 3.440770 4.530794 5.721177 6.074846 5.312343 46 H 3.295076 3.575152 4.702207 5.474043 5.303463 47 H 3.993245 4.648510 5.596594 5.997992 5.516039 48 H 2.644976 3.095213 3.878778 4.280059 3.971677 31 32 33 34 35 31 C 0.000000 32 H 6.557392 0.000000 33 H 3.137938 4.156466 0.000000 34 H 4.428920 4.451883 4.595019 0.000000 35 H 2.877956 7.105061 4.970107 3.594594 0.000000 36 H 7.945393 8.630791 8.822645 5.383196 5.249513 37 H 9.237758 8.195949 9.529638 5.602719 6.890718 38 H 10.946044 8.352495 10.613959 6.973790 8.914519 39 H 8.749612 4.387645 7.351614 5.140211 7.720740 40 H 6.487657 4.098030 5.672350 3.062484 5.250852 41 H 3.369217 5.384929 4.009456 3.187346 4.482546 42 H 3.388826 8.214375 4.739983 6.933337 6.065378 43 H 2.136042 8.140412 4.165063 6.549647 4.627616 44 H 2.627634 5.166109 2.711411 3.592836 2.726432 45 H 3.982189 4.595343 3.796796 2.552443 2.978609 46 H 4.313563 7.118368 6.104155 2.826785 3.056773 47 H 4.530496 8.386552 6.865369 4.074863 2.516947 48 H 3.180729 7.762703 5.722909 3.887950 2.470171 36 37 38 39 40 36 H 0.000000 37 H 2.506150 0.000000 38 H 4.818069 2.467695 0.000000 39 H 6.226330 4.961004 4.301417 0.000000 40 H 4.658827 4.306622 4.963006 2.471415 0.000000 41 H 8.219145 8.682279 10.076230 7.876725 6.022199 42 H 11.141868 12.247264 13.857157 11.372233 9.355502 43 H 9.824887 11.291422 13.030766 10.706821 8.501718 44 H 6.431580 7.594964 9.057947 6.627684 4.405908 45 H 5.066209 5.919686 7.295264 5.060187 2.706594 46 H 5.695234 6.527099 8.471227 7.726035 5.552971 47 H 5.228016 6.671628 8.905766 8.609133 6.283865 48 H 6.619672 7.887593 9.925304 8.892977 6.557982 41 42 43 44 45 41 H 0.000000 42 H 4.289903 0.000000 43 H 4.956231 2.526827 0.000000 44 H 4.430880 5.789476 4.303987 0.000000 45 H 4.670553 7.127907 5.917848 1.768867 0.000000 46 H 3.344048 6.438636 6.174903 4.804871 4.406757 47 H 4.754145 6.921518 6.151430 5.036672 4.814054 48 H 3.393512 5.185774 4.720345 4.456674 4.711108 46 47 48 46 H 0.000000 47 H 1.776190 0.000000 48 H 1.769521 1.768937 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361226 0.0799173 0.0659857 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3152.0756394883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3152.0708484206 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.012823 -0.109709 0.145640 Rot= 0.999990 0.004460 -0.000643 0.000066 Ang= 0.52 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27273491 A.U. after 17 cycles NFock= 17 Conv=0.78D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000290241 -0.003429076 -0.001554576 2 9 -0.002774135 -0.001436798 -0.003815891 3 9 -0.000113977 -0.000054922 0.000133587 4 8 -0.005135708 -0.001701075 -0.000776487 5 7 0.000665817 0.003896243 -0.001771655 6 7 0.000943548 -0.000473306 -0.000429584 7 7 0.000507474 -0.002763190 -0.000027861 8 7 0.003043401 0.000263534 -0.000067169 9 7 -0.001297496 -0.001492626 0.000907005 10 6 0.000444913 0.001190740 0.000961468 11 6 -0.001541228 0.000613976 0.000633574 12 6 -0.000495658 -0.002335318 0.002925607 13 6 0.002371228 0.002937639 -0.000505806 14 6 -0.000542166 -0.004895688 0.000252177 15 6 0.000058655 0.001565911 0.000404040 16 6 -0.001581880 0.002780225 0.000399473 17 6 -0.000575753 0.004667326 0.001555787 18 6 -0.000740673 -0.002364333 -0.003595087 19 6 0.002868421 0.003075242 -0.001879662 20 6 0.000649914 0.000065795 0.002011270 21 6 0.000718478 -0.001307568 -0.000100234 22 6 0.000631024 0.000588794 0.000339239 23 6 -0.002391020 -0.002596224 0.001070837 24 6 -0.000284982 0.000404463 -0.000293759 25 6 -0.001771090 0.001020818 0.001259647 26 6 0.002094731 0.001763351 0.000879831 27 6 -0.002135738 0.000100004 0.000440414 28 6 0.000568766 -0.000574393 0.000044339 29 6 0.000183054 0.000024972 -0.000425527 30 6 -0.000400113 0.000063218 0.000710528 31 6 -0.000238860 -0.000557448 0.000842519 32 1 0.000022012 0.000138208 0.000341949 33 1 0.000314499 -0.000309070 -0.000005406 34 1 0.000250114 0.002037209 0.000299845 35 1 0.001666332 0.001747336 -0.000282410 36 1 0.000078460 -0.000448397 -0.000213378 37 1 -0.000256739 0.000642807 -0.000242010 38 1 0.000115423 -0.000026756 0.000093252 39 1 0.000359354 0.000040030 0.000073980 40 1 0.001912685 -0.002412743 -0.002249018 41 1 0.000627611 -0.000670562 0.000120777 42 1 -0.000039161 -0.000024429 0.000083413 43 1 0.000014476 0.000043365 0.000100130 44 1 0.001072560 0.000177744 0.000772682 45 1 -0.000101991 0.000486626 0.000541058 46 1 0.000039165 -0.000220346 0.000051977 47 1 -0.000125463 -0.000312961 0.000043661 48 1 0.000031475 0.000071652 -0.000058546 ------------------------------------------------------------------- Cartesian Forces: Max 0.005135708 RMS 0.001489442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006059363 RMS 0.001357041 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 21 20 DE= 2.74D-03 DEPred=-9.78D-04 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.89D-01 DXMaxT set to 9.57D-02 ITU= -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00370 0.00404 0.00766 0.00942 Eigenvalues --- 0.01018 0.01190 0.01368 0.01594 0.01642 Eigenvalues --- 0.01755 0.01815 0.01865 0.01924 0.02048 Eigenvalues --- 0.02061 0.02081 0.02120 0.02149 0.02155 Eigenvalues --- 0.02171 0.02179 0.02201 0.02205 0.02216 Eigenvalues --- 0.02227 0.02234 0.02242 0.02250 0.02256 Eigenvalues --- 0.02311 0.02397 0.02451 0.02492 0.02866 Eigenvalues --- 0.03200 0.03521 0.04418 0.04693 0.05094 Eigenvalues --- 0.05367 0.05560 0.05648 0.05676 0.06007 Eigenvalues --- 0.07149 0.07834 0.09011 0.09451 0.12436 Eigenvalues --- 0.15158 0.15823 0.15914 0.15976 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16014 0.16030 0.16080 0.16854 0.17709 Eigenvalues --- 0.19309 0.19812 0.20273 0.21388 0.22165 Eigenvalues --- 0.22428 0.22799 0.23279 0.23462 0.23541 Eigenvalues --- 0.23840 0.23982 0.24162 0.24758 0.24999 Eigenvalues --- 0.25124 0.25304 0.25594 0.25972 0.26044 Eigenvalues --- 0.27655 0.28931 0.29736 0.30185 0.30276 Eigenvalues --- 0.31481 0.33602 0.34277 0.34425 0.34519 Eigenvalues --- 0.34563 0.34590 0.34940 0.35245 0.35335 Eigenvalues --- 0.35393 0.35405 0.35490 0.35533 0.35552 Eigenvalues --- 0.35672 0.35885 0.35982 0.37324 0.37624 Eigenvalues --- 0.39375 0.41522 0.41725 0.42339 0.42732 Eigenvalues --- 0.43580 0.45122 0.45217 0.45607 0.46420 Eigenvalues --- 0.46600 0.46747 0.46838 0.47075 0.47671 Eigenvalues --- 0.47805 0.48333 0.48566 0.50468 0.51858 Eigenvalues --- 0.52660 0.53236 0.56541 0.57260 0.58303 Eigenvalues --- 0.61360 0.67341 1.22612 RFO step: Lambda=-1.23985362D-03 EMin= 2.07368778D-03 Quartic linear search produced a step of -0.81105. Iteration 1 RMS(Cart)= 0.24113613 RMS(Int)= 0.01458823 Iteration 2 RMS(Cart)= 0.05844890 RMS(Int)= 0.00075526 Iteration 3 RMS(Cart)= 0.00164490 RMS(Int)= 0.00008733 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00008733 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31425 -0.00050 -0.00563 0.00248 -0.00321 3.31103 R2 3.24944 -0.00077 -0.00752 0.00402 -0.00344 3.24600 R3 2.57580 -0.00138 -0.00383 0.00066 -0.00318 2.57262 R4 2.53857 -0.00014 -0.00068 0.00037 -0.00031 2.53826 R5 2.66480 -0.00381 -0.00205 -0.00343 -0.00547 2.65933 R6 1.83695 -0.00054 -0.00018 -0.00052 -0.00069 1.83626 R7 2.56495 0.00124 0.00444 -0.00159 0.00285 2.56780 R8 2.55344 -0.00097 -0.00014 -0.00072 -0.00087 2.55257 R9 2.72092 0.00190 0.00481 -0.00012 0.00469 2.72561 R10 2.50783 -0.00066 -0.00190 0.00021 -0.00167 2.50615 R11 2.56791 -0.00101 -0.00073 -0.00144 -0.00215 2.56576 R12 2.49386 0.00128 0.00095 -0.00011 0.00084 2.49470 R13 2.45879 0.00194 0.00271 0.00205 0.00468 2.46347 R14 2.60087 -0.00015 0.00231 -0.00264 -0.00033 2.60054 R15 2.20852 -0.00019 -0.00033 0.00082 0.00050 2.20902 R16 2.04275 0.00013 0.00028 0.00006 0.00034 2.04309 R17 2.04684 -0.00033 -0.00100 0.00006 -0.00094 2.04590 R18 2.93966 0.00348 -0.00486 0.00191 -0.00295 2.93671 R19 2.05836 -0.00058 0.00792 -0.00498 0.00294 2.06130 R20 2.05783 0.00034 0.00230 0.00168 0.00398 2.06181 R21 2.94974 -0.00172 -0.00318 0.00924 0.00606 2.95580 R22 2.88093 0.00015 -0.00868 0.00718 -0.00149 2.87944 R23 2.89876 -0.00108 -0.00323 -0.00154 -0.00477 2.89398 R24 2.84765 -0.00213 -0.00591 -0.00055 -0.00647 2.84118 R25 2.07442 0.00007 -0.00457 0.00351 -0.00106 2.07336 R26 2.06434 0.00018 0.00019 -0.00071 -0.00052 2.06382 R27 2.06420 0.00026 0.00096 -0.00053 0.00043 2.06464 R28 2.06500 0.00008 0.00064 -0.00047 0.00017 2.06516 R29 2.59485 0.00028 0.00242 -0.00293 -0.00043 2.59441 R30 2.04306 -0.00005 -0.00101 0.00103 0.00003 2.04309 R31 2.75999 0.00187 0.00275 -0.00066 0.00209 2.76208 R32 2.69354 0.00020 -0.00085 0.00229 0.00144 2.69497 R33 2.64754 0.00049 0.00449 -0.00387 0.00063 2.64817 R34 2.65440 -0.00084 -0.00283 0.00108 -0.00170 2.65270 R35 2.61648 0.00034 -0.00230 0.00273 0.00038 2.61686 R36 2.05447 -0.00017 -0.00114 0.00107 -0.00007 2.05440 R37 2.65420 -0.00086 -0.00044 -0.00045 -0.00094 2.65326 R38 2.05038 0.00007 0.00013 -0.00008 0.00005 2.05042 R39 2.65060 0.00044 -0.00003 0.00074 0.00070 2.65131 R40 2.61796 -0.00015 -0.00057 0.00096 0.00043 2.61839 R41 2.04969 0.00031 0.00056 0.00018 0.00074 2.05044 R42 2.05576 -0.00026 -0.00292 0.00406 0.00113 2.05689 R43 2.63940 -0.00081 -0.00262 0.00227 -0.00034 2.63907 R44 2.64048 0.00106 -0.00314 0.00171 -0.00143 2.63906 R45 2.62211 -0.00062 -0.00076 0.00033 -0.00042 2.62168 R46 2.04383 0.00092 0.00240 -0.00143 0.00097 2.04480 R47 2.62116 -0.00019 0.00092 -0.00091 0.00000 2.62116 R48 2.62687 0.00034 0.00185 -0.00124 0.00060 2.62748 R49 2.04844 -0.00009 -0.00022 0.00012 -0.00010 2.04834 R50 2.61817 -0.00018 -0.00034 0.00015 -0.00019 2.61798 R51 2.04879 0.00001 -0.00004 0.00017 0.00013 2.04892 A1 1.55894 -0.00081 -0.00050 0.00058 0.00013 1.55906 A2 1.85935 -0.00201 -0.00496 0.01348 0.00852 1.86787 A3 1.91345 -0.00042 0.00007 -0.00036 -0.00029 1.91317 A4 2.10479 -0.00157 -0.01275 0.00190 -0.01084 2.09394 A5 2.26011 0.00199 0.01249 -0.00176 0.01073 2.27084 A6 1.77329 0.00084 0.00017 0.00082 0.00101 1.77431 A7 1.77625 0.00104 0.00283 0.00029 0.00314 1.77939 A8 1.96949 -0.00184 -0.00404 -0.00196 -0.00607 1.96341 A9 2.02584 -0.00083 -0.00078 -0.00091 -0.00166 2.02418 A10 2.11375 0.00033 0.00003 0.00056 0.00057 2.11432 A11 2.14354 0.00052 0.00078 0.00027 0.00103 2.14458 A12 1.93566 -0.00060 -0.00218 -0.00005 -0.00219 1.93347 A13 2.13532 0.00048 0.00356 0.00065 0.00426 2.13958 A14 2.21197 0.00014 -0.00119 -0.00081 -0.00195 2.21001 A15 1.94126 0.00100 0.00613 0.00138 0.00750 1.94876 A16 1.91245 -0.00094 0.00013 -0.00362 -0.00349 1.90896 A17 1.85521 -0.00061 -0.00364 0.00541 0.00176 1.85697 A18 1.93690 0.00014 -0.00718 -0.00119 -0.00836 1.92854 A19 1.92035 0.00055 0.00403 -0.00079 0.00321 1.92355 A20 1.89541 -0.00020 0.00062 -0.00100 -0.00038 1.89504 A21 1.91254 -0.00017 0.01015 -0.00505 0.00517 1.91771 A22 1.94045 -0.00045 -0.02000 0.02204 0.00197 1.94242 A23 1.85843 -0.00068 -0.00415 0.00413 -0.00011 1.85832 A24 1.93510 -0.00017 -0.00521 -0.01310 -0.01822 1.91689 A25 1.89095 0.00293 0.00381 0.00011 0.00396 1.89491 A26 1.92421 -0.00138 0.01603 -0.00794 0.00809 1.93230 A27 1.92908 0.00282 -0.00010 0.01073 0.01067 1.93974 A28 1.94393 -0.00099 -0.00207 -0.00501 -0.00716 1.93678 A29 1.90349 -0.00253 -0.00663 -0.01043 -0.01710 1.88639 A30 1.91708 -0.00159 0.00054 0.00483 0.00538 1.92246 A31 1.89091 0.00007 0.00315 0.00291 0.00611 1.89703 A32 1.87782 0.00219 0.00530 -0.00336 0.00182 1.87965 A33 1.91785 0.00003 0.00049 0.00066 0.00114 1.91899 A34 1.93857 0.00016 0.00009 0.00090 0.00099 1.93956 A35 1.93324 -0.00007 -0.00155 -0.00007 -0.00162 1.93163 A36 1.89857 -0.00017 -0.00052 -0.00097 -0.00149 1.89708 A37 1.88760 0.00003 0.00060 0.00038 0.00098 1.88857 A38 1.88678 0.00002 0.00093 -0.00096 -0.00003 1.88675 A39 1.97532 0.00149 0.00409 -0.00093 0.00343 1.97875 A40 2.13363 0.00019 -0.01172 0.01081 -0.00048 2.13315 A41 2.17421 -0.00170 0.00615 -0.00951 -0.00293 2.17128 A42 1.92892 0.00104 0.00405 -0.00378 0.00045 1.92937 A43 2.10799 -0.00034 -0.00464 0.00834 0.00364 2.11163 A44 2.23828 -0.00029 0.00601 -0.00374 0.00217 2.24045 A45 1.98993 0.00035 -0.00195 0.00582 0.00398 1.99391 A46 2.07139 0.00073 0.00749 -0.00406 0.00338 2.07477 A47 2.22133 -0.00109 -0.00572 -0.00143 -0.00721 2.21411 A48 2.11958 -0.00015 -0.00175 0.00167 -0.00021 2.11936 A49 2.08415 0.00014 0.00929 -0.01055 -0.00139 2.08276 A50 2.07907 0.00003 -0.00734 0.00926 0.00198 2.08105 A51 2.10610 0.00018 0.00480 -0.00431 0.00047 2.10656 A52 2.09311 -0.00071 0.00171 -0.00544 -0.00380 2.08931 A53 2.08334 0.00055 -0.00625 0.01018 0.00386 2.08720 A54 2.09479 -0.00038 -0.00039 -0.00143 -0.00186 2.09293 A55 2.10219 0.00032 -0.00015 0.00220 0.00207 2.10426 A56 2.08618 0.00006 0.00054 -0.00077 -0.00021 2.08596 A57 2.09611 0.00074 0.00076 -0.00218 -0.00143 2.09468 A58 2.10021 -0.00090 0.00146 -0.00071 0.00074 2.10095 A59 2.08685 0.00016 -0.00221 0.00292 0.00070 2.08755 A60 2.09661 0.00018 0.00065 0.00080 0.00154 2.09815 A61 2.08897 -0.00025 -0.00084 -0.00184 -0.00275 2.08623 A62 2.09752 0.00008 0.00023 0.00112 0.00128 2.09880 A63 2.10290 -0.00016 0.00453 -0.00713 -0.00281 2.10009 A64 2.08829 0.00028 -0.00296 0.00278 -0.00065 2.08764 A65 2.09072 -0.00004 -0.00119 0.00639 0.00473 2.09545 A66 2.11203 -0.00555 -0.00949 0.00402 -0.00543 2.10660 A67 2.12714 0.00606 0.00731 -0.00128 0.00606 2.13320 A68 2.04186 -0.00042 0.00314 -0.00319 0.00002 2.04188 A69 2.09254 0.00105 0.00032 0.00133 0.00169 2.09423 A70 2.08604 -0.00044 -0.00078 0.00093 0.00015 2.08618 A71 2.10457 -0.00062 0.00037 -0.00220 -0.00183 2.10273 A72 2.07235 0.00005 0.00055 0.00018 0.00072 2.07306 A73 2.07383 0.00029 0.00119 -0.00052 0.00066 2.07449 A74 2.13700 -0.00035 -0.00172 0.00033 -0.00137 2.13562 A75 2.06503 -0.00022 0.00002 -0.00064 -0.00059 2.06444 A76 2.09526 0.00014 0.00044 0.00025 0.00070 2.09596 A77 2.12286 0.00008 -0.00044 0.00034 -0.00010 2.12277 A78 2.07946 0.00050 0.00057 0.00094 0.00151 2.08097 A79 2.12249 -0.00017 0.00015 -0.00072 -0.00057 2.12192 A80 2.08122 -0.00033 -0.00071 -0.00023 -0.00094 2.08029 A81 2.07837 0.00312 0.00274 -0.00056 0.00222 2.08059 A82 2.05423 -0.00253 -0.00033 -0.00071 -0.00101 2.05321 A83 2.15034 -0.00055 -0.00223 0.00101 -0.00117 2.14917 A84 3.19599 -0.00478 -0.06993 0.04407 -0.02587 3.17013 A85 3.14581 -0.00041 -0.00584 0.00878 0.00294 3.14875 D1 -0.02897 0.00239 0.03087 -0.00668 0.02421 -0.00476 D2 3.10570 0.00089 -0.01393 0.04787 0.03372 3.13942 D3 0.05290 -0.00316 -0.04249 0.00522 -0.03722 0.01568 D4 3.06969 0.00001 0.01777 0.01116 0.02937 3.09906 D5 1.05318 -0.00220 0.00875 -0.03375 -0.02498 1.02820 D6 -1.09209 -0.00155 0.02182 -0.02852 -0.00680 -1.09889 D7 3.09474 0.00080 0.01617 -0.03394 -0.01769 3.07705 D8 0.00941 0.00026 0.00490 -0.00774 -0.00284 0.00656 D9 3.05509 0.00037 0.00398 -0.00993 -0.00593 3.04916 D10 -0.02127 0.00037 0.00374 -0.00125 0.00250 -0.01877 D11 -3.14085 -0.00032 -0.01212 0.00836 -0.00375 3.13858 D12 -3.05584 0.00052 0.00673 0.00091 0.00765 -3.04819 D13 0.10776 -0.00016 -0.00914 0.01053 0.00141 0.10916 D14 -1.55895 -0.00064 -0.01110 -0.01082 -0.02194 -1.58089 D15 2.57621 -0.00085 -0.00623 -0.00773 -0.01396 2.56225 D16 0.53120 0.00021 -0.00503 -0.00768 -0.01270 0.51850 D17 1.46550 -0.00072 -0.01347 -0.01333 -0.02682 1.43868 D18 -0.68253 -0.00092 -0.00860 -0.01025 -0.01884 -0.70137 D19 -2.72754 0.00013 -0.00740 -0.01020 -0.01758 -2.74512 D20 0.00506 -0.00080 -0.01228 0.01478 0.00248 0.00754 D21 3.13535 -0.00019 -0.00859 0.00693 -0.00167 3.13368 D22 -0.01722 0.00101 0.01450 -0.01560 -0.00111 -0.01833 D23 3.13588 0.00039 0.01074 -0.00760 0.00313 3.13901 D24 0.02225 -0.00076 -0.01027 0.00943 -0.00085 0.02140 D25 3.14064 -0.00004 0.00646 -0.00068 0.00581 -3.13674 D26 -0.00367 -0.00091 -0.01010 0.00615 -0.00400 -0.00767 D27 -3.13816 0.00062 0.03665 -0.04997 -0.01376 3.13126 D28 0.04637 -0.00164 -0.02406 -0.00176 -0.02592 0.02046 D29 -3.06262 -0.00110 -0.01883 -0.01178 -0.03067 -3.09329 D30 0.72403 0.00053 0.07320 -0.09773 -0.02458 0.69945 D31 2.87246 -0.00028 0.05138 -0.08216 -0.03078 2.84168 D32 -1.29697 -0.00020 0.07046 -0.09998 -0.02949 -1.32646 D33 2.85797 0.00012 0.07258 -0.10224 -0.02970 2.82826 D34 -1.27679 -0.00069 0.05076 -0.08666 -0.03590 -1.31269 D35 0.83697 -0.00061 0.06983 -0.10449 -0.03462 0.80235 D36 -1.32698 0.00032 0.07135 -0.10477 -0.03347 -1.36045 D37 0.82145 -0.00048 0.04953 -0.08920 -0.03966 0.78179 D38 2.93520 -0.00040 0.06861 -0.10702 -0.03838 2.89682 D39 -1.02932 -0.00082 0.01225 -0.07997 -0.06782 -1.09715 D40 1.10690 -0.00154 0.01144 -0.06975 -0.05844 1.04847 D41 -3.10636 -0.00104 0.01255 -0.08355 -0.07103 3.10580 D42 3.12162 -0.00016 0.01651 -0.07968 -0.06315 3.05847 D43 -1.02534 -0.00089 0.01570 -0.06945 -0.05376 -1.07910 D44 1.04458 -0.00039 0.01680 -0.08325 -0.06635 0.97823 D45 1.02760 -0.00281 0.00458 -0.06617 -0.06155 0.96605 D46 -3.11936 -0.00354 0.00377 -0.05594 -0.05216 3.11167 D47 -1.04943 -0.00303 0.00487 -0.06974 -0.06475 -1.11419 D48 0.05740 -0.00277 -0.11966 0.02213 -0.09753 -0.04013 D49 -3.01150 -0.00428 -0.13930 0.02975 -0.10958 -3.12108 D50 2.11329 -0.00183 -0.10804 0.01847 -0.08950 2.02379 D51 -0.95562 -0.00335 -0.12768 0.02608 -0.10155 -1.05716 D52 -2.04942 -0.00103 -0.10195 -0.00246 -0.10445 -2.15387 D53 1.16486 -0.00255 -0.12159 0.00515 -0.11649 1.04837 D54 0.99093 0.00035 0.00677 -0.00093 0.00584 0.99677 D55 3.09255 0.00026 0.00649 -0.00112 0.00537 3.09792 D56 -1.09362 0.00034 0.00669 -0.00178 0.00492 -1.08871 D57 -1.16094 0.00077 0.00908 -0.00517 0.00388 -1.15706 D58 0.94068 0.00067 0.00880 -0.00537 0.00342 0.94409 D59 3.03769 0.00076 0.00900 -0.00602 0.00296 3.04065 D60 3.07558 -0.00102 0.00055 -0.00551 -0.00494 3.07064 D61 -1.10599 -0.00111 0.00028 -0.00570 -0.00541 -1.11140 D62 0.99103 -0.00103 0.00048 -0.00636 -0.00587 0.98516 D63 2.87423 -0.00231 -0.08900 -0.06974 -0.15867 2.71556 D64 -0.27508 -0.00397 -0.13919 -0.00880 -0.14807 -0.42315 D65 -1.26583 -0.00049 -0.09016 -0.05614 -0.14624 -1.41207 D66 1.86804 -0.00216 -0.14035 0.00481 -0.13564 1.73241 D67 0.78899 -0.00002 -0.08301 -0.05194 -0.13486 0.65413 D68 -2.36032 -0.00168 -0.13320 0.00900 -0.12426 -2.48458 D69 -0.06722 0.00334 0.04680 -0.00328 0.04358 -0.02364 D70 3.03843 0.00279 0.04139 0.00773 0.04905 3.08747 D71 -3.07222 -0.00014 -0.01876 -0.01087 -0.02936 -3.10158 D72 0.03343 -0.00068 -0.02416 0.00014 -0.02390 0.00954 D73 -2.68138 -0.00236 -0.14061 -0.01594 -0.15663 -2.83800 D74 0.49036 -0.00303 -0.14993 -0.03091 -0.18086 0.30950 D75 0.49764 -0.00179 -0.13476 -0.02758 -0.16231 0.33533 D76 -2.61381 -0.00245 -0.14408 -0.04255 -0.18654 -2.80035 D77 -3.12159 0.00002 -0.00234 -0.00446 -0.00685 -3.12844 D78 0.05871 -0.00051 -0.01189 -0.01731 -0.02917 0.02954 D79 -0.01006 0.00068 0.00713 0.01013 0.01730 0.00725 D80 -3.11294 0.00016 -0.00242 -0.00271 -0.00502 -3.11796 D81 3.12009 0.00017 0.00203 0.01119 0.01322 3.13330 D82 0.03275 -0.00156 -0.00715 -0.03234 -0.03944 -0.00669 D83 0.00793 -0.00048 -0.00713 -0.00330 -0.01044 -0.00251 D84 -3.07940 -0.00220 -0.01631 -0.04683 -0.06309 3.14069 D85 0.00473 -0.00041 -0.00369 -0.00714 -0.01083 -0.00610 D86 -3.12905 -0.00026 -0.00312 -0.00674 -0.00986 -3.13891 D87 3.10783 0.00009 0.00593 0.00529 0.01130 3.11913 D88 -0.02595 0.00024 0.00650 0.00570 0.01226 -0.01368 D89 3.13810 0.00033 0.00487 0.00236 0.00723 -3.13786 D90 0.00280 -0.00009 0.00015 -0.00275 -0.00259 0.00021 D91 -0.01124 0.00019 0.00430 0.00197 0.00629 -0.00495 D92 3.13665 -0.00023 -0.00042 -0.00315 -0.00353 3.13312 D93 -3.14018 -0.00013 -0.00488 0.00440 -0.00047 -3.14065 D94 -0.01154 0.00030 -0.00032 0.01123 0.01092 -0.00062 D95 -0.00489 0.00029 -0.00016 0.00953 0.00937 0.00448 D96 3.12375 0.00073 0.00441 0.01636 0.02077 -3.13867 D97 -0.00051 -0.00001 0.00369 -0.00645 -0.00280 -0.00331 D98 3.08675 0.00173 0.01285 0.03703 0.04993 3.13667 D99 -3.12909 -0.00045 -0.00089 -0.01330 -0.01424 3.13986 D100 -0.04183 0.00129 0.00826 0.03018 0.03848 -0.00335 D101 -3.09063 -0.00046 0.00070 -0.00632 -0.00568 -3.09631 D102 0.04118 -0.00093 -0.00627 0.00076 -0.00558 0.03561 D103 -0.01830 0.00126 0.01955 -0.01352 0.00601 -0.01229 D104 3.11351 0.00079 0.01257 -0.00644 0.00612 3.11963 D105 -0.02856 -0.00200 -0.01467 0.01609 0.00135 -0.02721 D106 3.08868 0.00016 -0.00014 0.00348 0.00325 3.09193 D107 -3.10024 -0.00324 -0.03322 0.02313 -0.01004 -3.11028 D108 0.01700 -0.00107 -0.01868 0.01052 -0.00814 0.00885 D109 -3.13824 -0.00040 -0.00471 0.00442 -0.00030 -3.13853 D110 0.00912 -0.00058 -0.00818 0.00707 -0.00114 0.00798 D111 0.01324 0.00007 0.00236 -0.00275 -0.00041 0.01283 D112 -3.12259 -0.00011 -0.00111 -0.00010 -0.00126 -3.12384 D113 -3.13308 -0.00056 -0.00892 0.00599 -0.00296 -3.13604 D114 0.00093 0.00009 -0.00163 -0.00009 -0.00173 -0.00081 D115 0.00274 -0.00038 -0.00545 0.00334 -0.00211 0.00063 D116 3.13675 0.00026 0.00184 -0.00274 -0.00089 3.13586 D117 -0.00453 0.00061 0.00676 -0.00656 0.00022 -0.00431 D118 3.13121 0.00105 0.01120 -0.00815 0.00306 3.13427 D119 -3.13842 -0.00005 -0.00064 -0.00038 -0.00102 -3.13944 D120 -0.00268 0.00039 0.00379 -0.00197 0.00181 -0.00087 D121 3.11195 0.00234 0.01989 -0.01291 0.00698 3.11893 D122 -0.00560 0.00013 0.00553 -0.00046 0.00507 -0.00054 D123 -0.02393 0.00191 0.01556 -0.01135 0.00421 -0.01972 D124 -3.14148 -0.00030 0.00120 0.00109 0.00230 -3.13918 Item Value Threshold Converged? Maximum Force 0.006059 0.000002 NO RMS Force 0.001357 0.000001 NO Maximum Displacement 1.386274 0.000006 NO RMS Displacement 0.290485 0.000004 NO Predicted change in Energy=-1.158369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.147857 7.490763 6.516333 2 9 0 -1.969848 11.022546 3.016292 3 9 0 2.108922 9.446303 -0.200052 4 8 0 0.915897 8.181924 4.264443 5 7 0 1.376771 10.681839 5.238853 6 7 0 2.186672 10.117848 6.172862 7 7 0 3.358437 11.548923 4.846724 8 7 0 -0.583855 7.446767 6.441010 9 7 0 4.054964 5.318509 12.073383 10 6 0 3.356393 10.671385 5.882766 11 6 0 2.097519 11.515006 4.457241 12 6 0 0.002967 10.257423 5.125479 13 6 0 -0.153671 9.084659 4.117943 14 6 0 -1.530021 8.375279 4.339240 15 6 0 -1.767371 7.289401 3.285764 16 6 0 -1.615464 7.785279 5.719482 17 6 0 -2.298991 6.875970 7.877210 18 6 0 -0.943446 6.943505 7.670318 19 6 0 3.182794 5.581876 11.340966 20 6 0 0.107412 6.576639 8.617663 21 6 0 -0.154878 5.743317 9.713365 22 6 0 0.848756 5.417942 10.610292 23 6 0 2.146523 5.919299 10.421127 24 6 0 2.415942 6.748330 9.321782 25 6 0 1.406356 7.074960 8.430760 26 6 0 -0.056709 9.643628 2.703760 27 6 0 0.990205 9.268475 1.859049 28 6 0 1.094426 9.827326 0.593536 29 6 0 0.192218 10.769043 0.121175 30 6 0 -0.849447 11.159769 0.955131 31 6 0 -0.953641 10.596803 2.216666 32 1 0 4.242800 10.438406 6.456266 33 1 0 1.658533 12.074012 3.640586 34 1 0 0.896979 7.865148 5.182868 35 1 0 -2.320722 9.130660 4.249911 36 1 0 -2.827317 6.553354 8.763604 37 1 0 -1.152771 5.335228 9.853185 38 1 0 0.643869 4.770517 11.456559 39 1 0 3.419921 7.132880 9.175264 40 1 0 1.617124 7.722050 7.581292 41 1 0 1.720806 8.548097 2.202757 42 1 0 0.311782 11.185698 -0.872315 43 1 0 -1.580846 11.896744 0.642869 44 1 0 -0.613920 11.104989 4.823956 45 1 0 -0.304943 9.940902 6.123190 46 1 0 -0.951547 6.563685 3.308295 47 1 0 -2.708267 6.764299 3.466501 48 1 0 -1.808813 7.725599 2.284611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109940 0.000000 3 F 8.750296 5.428239 0.000000 4 O 4.697106 4.237280 4.790999 0.000000 5 N 5.682181 4.031838 5.625324 2.722398 0.000000 6 N 5.956236 5.297082 6.408670 3.000789 1.358823 7 N 7.847809 5.658460 5.608230 4.200206 2.198317 8 N 2.565485 5.141582 7.439952 2.743566 3.969248 9 N 9.353080 12.282723 13.094386 8.890018 9.091140 10 C 7.267945 6.058781 6.329113 3.843488 2.081738 11 C 6.924475 4.343078 5.096080 3.541586 1.350763 12 C 4.417757 2.987654 5.783964 2.425391 1.442332 13 C 4.154266 2.875333 4.888271 1.407255 2.479854 14 C 2.852980 2.991932 5.915587 2.454689 3.818241 15 C 3.518929 3.748331 5.641701 2.992380 5.020839 16 C 1.752124 4.232343 7.188250 2.946567 4.192199 17 C 1.717711 6.397730 9.553977 5.009302 5.912427 18 C 2.547665 6.273120 8.804753 4.073184 5.026985 19 C 8.185235 11.200483 12.218105 7.872500 8.155190 20 C 3.980953 7.446909 9.486469 4.709682 5.466287 21 C 4.715135 8.718668 10.821864 6.064991 6.837851 22 C 6.085228 9.850125 11.605139 6.921988 7.539216 23 C 6.763680 9.890360 11.191542 6.673730 7.080274 24 C 6.275158 8.789954 9.901446 5.466444 5.763912 25 C 4.957698 7.503243 8.978184 4.338677 4.816506 26 C 5.359640 2.378907 3.627811 2.349100 3.091835 27 C 6.478743 3.630137 2.350116 2.640461 3.683763 28 C 7.650883 4.085104 1.343191 4.026757 4.731689 29 C 7.924724 3.622222 2.350868 4.937971 5.253703 30 C 7.047784 2.350003 3.608651 4.789107 4.851261 31 C 5.740139 1.361373 4.067366 3.676983 3.817285 32 H 7.957010 7.125421 7.060047 4.578654 3.123375 33 H 7.237228 3.828900 4.675276 4.011116 2.138221 34 H 4.275393 4.783504 5.739746 0.971705 2.857811 35 H 2.917205 2.285643 6.286775 3.372835 4.129845 36 H 2.455953 7.330792 10.634036 6.075059 6.866048 37 H 4.445366 8.930639 11.340510 6.604325 7.501794 38 H 6.795790 10.823932 12.644601 7.964813 8.610502 39 H 7.094624 9.061569 9.745111 5.611309 5.680220 40 H 4.888013 6.678238 7.985250 3.421212 3.782214 41 H 6.590051 4.517264 2.594397 2.243326 3.726807 42 H 8.956214 4.511509 2.589815 5.981128 6.223700 43 H 7.507714 2.559040 4.508832 5.757553 5.598800 44 H 4.727326 2.261192 5.950274 3.346297 2.077028 45 H 3.773579 3.687096 6.786365 2.835382 2.039412 46 H 3.996843 4.582973 5.475806 2.649578 5.109531 47 H 3.165828 4.345183 6.621334 3.972523 5.930926 48 H 4.444733 3.380999 4.948032 3.398825 5.254983 6 7 8 9 10 6 N 0.000000 7 N 2.275884 0.000000 8 N 3.857772 5.908561 0.000000 9 N 7.832005 9.567017 7.600773 0.000000 10 C 1.326199 1.357741 5.122046 8.213709 0.000000 11 C 2.214352 1.320137 5.260768 10.011682 2.080524 12 C 2.425915 3.606224 3.158286 9.438481 3.462703 13 C 3.281368 4.351852 2.874785 9.756306 4.237079 14 C 4.495835 5.850348 2.484915 10.017628 5.615302 15 C 5.654194 6.845000 3.373581 10.724096 6.665973 16 C 4.483601 6.298128 1.303614 8.866271 5.751142 17 C 5.791006 7.938943 2.308716 7.772148 7.096925 18 C 4.702815 6.905705 1.376146 6.856507 5.964985 19 C 6.948136 8.821093 6.455621 1.168964 7.464931 20 C 4.779177 7.036529 2.443930 5.395188 5.899362 21 C 6.095453 8.350607 3.714038 4.844885 7.161590 22 C 6.600752 8.781011 4.852981 3.525662 7.499095 23 C 5.973038 8.014697 5.062555 2.594811 6.681529 24 C 4.617566 6.630244 4.217280 3.507433 5.301098 25 C 3.868613 6.055765 2.838713 4.834143 4.819668 26 C 4.158403 4.459334 4.367049 11.108660 4.776152 27 C 4.556529 4.442428 5.175969 11.372229 4.874146 28 C 5.692652 5.116566 6.532736 12.683891 5.814196 29 C 6.405062 5.741426 7.181930 13.692494 6.573999 30 C 6.126038 5.744756 6.629615 13.482918 6.496860 31 C 5.073702 5.139820 5.282475 12.251586 5.658819 32 H 2.100175 2.146153 5.678621 7.602672 1.081156 33 H 3.243136 2.149455 5.855089 11.067599 3.142842 34 H 2.778139 4.443193 1.987670 7.996088 3.796516 35 H 4.998889 6.201373 3.263911 10.788354 6.104890 36 H 6.675151 8.863475 3.350485 7.735972 7.968417 37 H 6.897110 9.166551 4.052802 5.661277 8.035631 38 H 7.674089 9.849142 5.815958 3.509463 8.558341 39 H 4.409688 6.183969 4.858487 3.477688 4.833797 40 H 2.836883 5.015475 2.494060 5.647916 3.822123 41 H 4.294519 4.321730 4.948453 10.644613 4.552577 42 H 7.368177 6.490103 8.262353 14.697837 7.427334 43 H 6.923836 6.495375 7.376634 14.341973 7.303037 44 H 3.261489 3.997150 3.999794 10.384412 4.131885 45 H 2.498384 4.199458 2.529725 8.705176 3.741228 46 H 5.539516 6.767224 3.275505 10.170662 6.485325 47 H 6.521589 7.848728 3.718412 11.041287 7.608137 48 H 6.066734 6.919733 4.342110 11.661818 6.950088 11 12 13 14 15 11 C 0.000000 12 C 2.532825 0.000000 13 C 3.330100 1.554040 0.000000 14 C 4.799047 2.551606 1.564140 0.000000 15 C 5.845124 3.915074 2.553332 1.531430 0.000000 16 C 5.412057 3.013911 2.527876 1.503486 2.488364 17 C 7.248872 4.930037 4.859300 3.918734 4.640574 18 C 6.361600 4.284152 4.222281 3.672891 4.474685 19 C 9.152351 8.402638 8.693305 8.890327 9.607605 20 C 6.757004 5.074882 5.158081 4.921504 5.696665 21 C 8.124810 6.438228 6.517156 6.139990 6.804746 22 C 8.751780 7.363364 7.523316 7.330111 7.999700 23 C 8.178159 7.173427 7.418930 7.519187 8.252827 24 C 6.818090 5.978725 6.256300 6.560741 7.363857 25 C 5.998381 4.798173 5.007291 5.201316 6.048927 26 C 3.349246 2.499006 1.523733 2.540502 2.967740 27 C 3.608829 3.552777 2.538670 3.647011 3.681912 28 C 4.333898 4.681321 3.811921 4.798589 4.677503 29 C 4.794591 5.033947 4.350970 5.146676 5.095343 30 C 4.590814 4.351165 3.846241 4.434947 4.610226 31 C 3.895234 3.080822 2.557613 3.126131 3.569879 32 H 3.123683 4.447464 5.160362 6.485657 7.489357 33 H 1.082645 2.871550 3.528198 4.933114 5.895356 34 H 3.910153 2.554512 1.930061 2.619594 3.321032 35 H 5.024833 2.726856 2.171554 1.097172 2.150816 36 H 8.210771 5.913255 5.927736 4.957558 5.627786 37 H 8.824413 6.922063 6.924554 6.307760 6.879502 38 H 9.828107 8.402350 8.550040 8.269000 8.883736 39 H 6.573546 6.151350 6.492803 7.030833 7.849758 40 H 4.937306 3.881319 4.121553 4.565319 5.485759 41 H 3.745285 3.796719 2.733039 3.893881 3.863237 42 H 5.630405 6.077054 5.434490 6.200886 6.065775 43 H 5.312770 5.028879 4.692632 5.105532 5.314819 44 H 2.766676 1.090794 2.189068 2.919847 4.272610 45 H 3.320394 1.091065 2.185646 2.671043 4.149716 46 H 5.927264 4.225749 2.765402 2.163181 1.092126 47 H 6.829814 4.722808 3.512038 2.178346 1.092558 48 H 5.859979 4.214642 2.819157 2.172857 1.092837 16 17 18 19 20 16 C 0.000000 17 C 2.439230 0.000000 18 C 2.228442 1.372904 0.000000 19 C 7.712286 6.612280 5.688018 0.000000 20 C 3.581698 2.535477 1.461628 4.226572 0.000000 21 C 4.717417 3.041642 2.497265 3.716881 1.401352 22 C 5.966296 4.416321 3.766003 2.451223 2.421310 23 C 6.303958 5.210501 4.261908 1.426119 2.800456 24 C 5.504913 4.932917 3.748455 2.454747 2.419622 25 C 4.121526 3.751747 2.473282 3.722140 1.403748 26 C 3.870111 6.281110 5.722208 10.079362 6.663903 27 C 4.887978 7.263688 6.550980 10.406979 7.328313 28 C 6.147258 8.560239 7.908868 11.742759 8.713654 29 C 6.596332 9.028744 8.538971 12.717467 9.474900 30 C 5.888379 8.268452 7.929657 12.459432 8.979702 31 C 4.540087 6.906252 6.564222 11.203233 7.632844 32 H 6.473112 7.583209 6.370667 6.969203 6.056922 33 H 5.782222 7.786566 7.023613 10.186611 7.576171 34 H 2.570351 4.295599 3.228621 6.954168 3.752530 35 H 2.113547 4.270995 4.287158 9.652234 5.612140 36 H 3.500414 1.081158 2.212795 6.611203 2.938448 37 H 4.827457 2.755392 2.719427 4.590365 2.157703 38 H 6.863486 5.089705 4.645113 2.667921 3.407227 39 H 6.141917 5.869999 4.619491 2.674343 3.404854 40 H 3.730946 4.017384 2.677793 4.600741 2.159921 41 H 4.907133 7.152217 6.290245 9.718166 6.902225 42 H 7.663479 10.096736 9.620206 13.740807 10.552007 43 H 6.532790 8.835135 8.621247 13.304853 9.734016 44 H 3.581275 5.481462 5.052555 9.348328 5.951343 45 H 2.554830 4.055443 3.433028 7.641374 4.208407 46 H 2.783325 4.773689 4.378535 9.087383 5.413958 47 H 2.704171 4.431065 4.562761 9.905046 5.873477 48 H 3.440826 5.677967 5.510569 10.560741 6.715621 21 22 23 24 25 21 C 0.000000 22 C 1.384785 0.000000 23 C 2.414196 1.404045 0.000000 24 C 2.787921 2.426163 1.403010 0.000000 25 C 2.419876 2.794099 2.417635 1.385594 0.000000 26 C 8.022258 9.010524 8.847746 7.635114 6.444932 27 C 8.684944 9.561950 9.266242 8.004764 6.940611 28 C 10.070312 10.947074 10.628317 9.349273 8.312334 29 C 10.834598 11.793511 11.551118 10.284078 9.174399 30 C 10.321194 11.361101 11.226907 10.006219 8.812454 31 C 8.966317 10.026076 9.939982 8.754856 7.522495 32 H 7.210557 7.347145 6.366854 5.016498 4.822532 33 H 8.957946 9.671392 9.170298 7.823844 6.928195 34 H 5.112140 5.953829 5.725997 4.548092 3.381222 35 H 6.783385 8.017751 8.267589 7.337259 5.966282 36 H 2.949599 4.267661 5.280956 5.276489 4.278649 37 H 1.087142 2.141533 3.398388 3.874915 3.405744 38 H 2.150131 1.085037 2.156337 3.407236 3.879085 39 H 3.872935 3.407523 2.155573 1.085044 2.147576 40 H 3.406041 3.882544 3.405120 2.148383 1.088460 41 H 8.233725 9.013601 8.639064 7.375832 6.407577 42 H 11.911923 12.861012 12.595359 11.315358 10.229539 43 H 11.053143 12.133729 12.051451 10.853756 9.634534 44 H 7.270803 8.244005 8.114170 6.956363 5.773360 45 H 5.525540 6.474741 6.376146 5.275103 4.057961 46 H 6.506351 7.607429 7.784963 6.894643 5.662222 47 H 6.825358 8.093136 8.523487 7.780880 6.455270 48 H 7.864562 9.039077 9.225524 8.265917 6.966763 26 27 28 29 30 26 C 0.000000 27 C 1.396533 0.000000 28 C 2.410788 1.387335 0.000000 29 C 2.828121 2.430780 1.387060 0.000000 30 C 2.446390 2.788975 2.384282 1.390401 0.000000 31 C 1.396528 2.381362 2.724193 2.394523 1.385373 32 H 5.761835 5.751740 6.682610 7.526613 7.530858 33 H 3.118728 3.389923 3.827575 4.029799 3.786486 34 H 3.196637 3.609127 4.995107 5.877927 5.637224 35 H 2.789171 4.086252 5.051501 5.103491 4.139747 36 H 7.344914 8.343754 9.635817 10.078749 9.279185 37 H 8.418905 9.163460 10.534228 11.227082 10.639204 38 H 10.042386 10.604894 11.990813 12.832663 12.382752 39 H 7.763451 7.999455 9.290533 10.276977 10.100194 40 H 5.503135 5.960581 7.316702 8.183390 7.861800 41 H 2.147266 1.082061 2.149039 3.406195 3.870866 42 H 3.911787 3.405341 2.146259 1.083937 2.165337 43 H 3.412741 3.872622 3.382604 2.165094 1.084244 44 H 2.634634 3.838838 4.737861 4.783186 3.876375 45 H 3.441293 4.506936 5.705103 6.079241 5.337692 46 H 3.263778 3.631336 4.712459 5.399163 5.164474 47 H 3.987865 4.746946 5.665380 5.970091 5.392805 48 H 2.631424 3.224295 3.963053 4.236406 3.805447 31 32 33 34 35 31 C 0.000000 32 H 6.708374 0.000000 33 H 3.321618 4.157126 0.000000 34 H 4.436788 4.408822 4.546772 0.000000 35 H 2.855270 7.046845 4.986890 3.581275 0.000000 36 H 7.919755 8.390708 8.766174 5.330370 5.222314 37 H 9.275788 8.166620 9.587024 5.693315 6.867758 38 H 11.039623 8.371392 10.745232 7.000000 8.929470 39 H 8.919018 4.358506 7.625610 4.779191 7.823376 40 H 6.606984 3.941883 5.871154 2.508290 5.346860 41 H 3.368985 5.293964 3.808321 3.166414 4.567732 42 H 3.389675 8.349817 4.792611 6.930639 6.114773 43 H 2.135433 8.356865 4.417161 6.557818 4.605365 44 H 2.677989 5.166865 2.739235 3.592799 2.672205 45 H 4.013968 4.586983 3.816899 2.576348 2.868629 46 H 4.178241 7.204472 6.106278 2.936815 3.057882 47 H 4.396463 8.411604 6.876940 4.141930 2.522615 48 H 2.996623 7.834797 5.724496 3.967453 2.469544 36 37 38 39 40 36 H 0.000000 37 H 2.339898 0.000000 38 H 4.741271 2.473383 0.000000 39 H 6.287550 4.959904 4.300178 0.000000 40 H 4.745183 4.304735 4.967542 2.477487 0.000000 41 H 8.228556 8.781175 10.052998 7.314758 5.442586 42 H 11.142866 12.304848 13.902013 11.271189 9.228447 43 H 9.800604 11.316655 13.140334 10.977424 8.706136 44 H 6.413839 7.672917 9.257375 7.140266 4.901503 45 H 4.980927 5.986979 7.488521 5.574472 3.277759 46 H 5.768796 6.662221 8.494411 7.338599 5.118436 47 H 5.302638 6.726928 8.891177 8.383347 6.046305 48 H 6.662496 7.964143 9.943480 8.670182 6.308081 41 42 43 44 45 41 H 0.000000 42 H 4.289330 0.000000 43 H 4.954553 2.526541 0.000000 44 H 4.342733 5.771563 4.363865 0.000000 45 H 4.627457 7.132107 5.957111 1.771603 0.000000 46 H 3.507361 6.358970 5.995168 4.799444 4.443796 47 H 4.939198 6.891646 5.965398 5.007052 4.787982 48 H 3.625110 5.141536 4.488401 4.392758 4.680158 46 47 48 46 H 0.000000 47 H 1.775201 0.000000 48 H 1.769993 1.769174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2332614 0.0793837 0.0661957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3149.3243038823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3149.3195183333 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.046485 0.014387 -0.027247 Rot= 0.999998 -0.001171 -0.000425 -0.001566 Ang= -0.23 deg. B after Tr= 0.033856 0.110210 -0.146712 Rot= 0.999988 -0.004858 0.000102 -0.000916 Ang= -0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27512307 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000149855 -0.000812346 -0.000594874 2 9 -0.000583668 -0.000828077 -0.000736786 3 9 0.000011503 -0.000015866 0.000099385 4 8 -0.001741555 0.000023445 -0.004202758 5 7 -0.000681122 0.001363790 0.000230540 6 7 0.000400033 -0.002190313 -0.001204427 7 7 0.000814464 -0.001569600 -0.000702647 8 7 -0.001119987 0.000936325 0.000983727 9 7 -0.001423865 -0.000246279 0.000271124 10 6 0.000064792 0.001638443 0.000772509 11 6 -0.000831311 0.000153947 0.000456224 12 6 -0.000478057 -0.000306139 0.001312486 13 6 0.001694847 0.000025121 -0.000253850 14 6 0.000280052 -0.001961854 -0.000280296 15 6 0.000289514 0.001146504 0.000123396 16 6 0.000785197 0.002124491 0.000975773 17 6 -0.000405979 0.001200761 -0.000476548 18 6 0.000198388 -0.001202546 -0.000148195 19 6 0.002082146 0.000955877 -0.001515590 20 6 0.000585691 0.000468232 -0.001218222 21 6 0.000461215 0.000383510 0.000999239 22 6 -0.000443455 0.000324134 -0.000368590 23 6 -0.001060396 -0.000850052 0.001266822 24 6 0.000142720 0.000408410 -0.000321281 25 6 0.001210561 -0.001783680 -0.000073170 26 6 0.001468086 0.000610225 0.000498279 27 6 -0.001128553 -0.000469913 0.000225128 28 6 0.000125633 -0.000058809 0.000093854 29 6 0.000200061 0.000006164 -0.000269798 30 6 -0.000499190 0.000035634 0.000267169 31 6 0.000552072 0.000473683 0.000274540 32 1 -0.000077918 0.000226183 0.000217224 33 1 -0.000089174 -0.000095551 0.000085946 34 1 -0.001958214 -0.000007528 -0.000117154 35 1 0.000758721 -0.000062024 -0.000242480 36 1 -0.000157897 0.000037033 -0.000525735 37 1 0.000524197 -0.000190899 0.000161688 38 1 0.000008056 -0.000088692 -0.000038883 39 1 0.000049081 0.000122918 0.000208524 40 1 -0.000441750 0.000447504 0.002068519 41 1 0.000226443 -0.000435196 0.000340948 42 1 -0.000067295 -0.000020741 0.000016453 43 1 -0.000010223 0.000004723 0.000069652 44 1 -0.000409998 0.000590709 0.000523369 45 1 0.000160087 0.000260235 0.000589290 46 1 0.000493828 -0.000385631 0.000121613 47 1 -0.000012910 -0.000242484 0.000147055 48 1 -0.000114728 -0.000143781 -0.000109192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004202758 RMS 0.000842928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271362 RMS 0.000806601 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 18 22 20 DE= 3.51D-04 DEPred=-1.16D-03 R=-3.03D-01 Trust test=-3.03D-01 RLast= 4.66D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60212. Iteration 1 RMS(Cart)= 0.07528487 RMS(Int)= 0.00125645 Iteration 2 RMS(Cart)= 0.00231657 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00002364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31103 -0.00079 -0.00224 0.00000 -0.00227 3.30877 R2 3.24600 -0.00068 -0.00351 0.00000 -0.00349 3.24251 R3 2.57262 -0.00026 -0.00093 0.00000 -0.00093 2.57169 R4 2.53826 -0.00004 -0.00032 0.00000 -0.00032 2.53794 R5 2.65933 -0.00327 0.00178 0.00000 0.00178 2.66110 R6 1.83626 -0.00007 0.00029 0.00000 0.00029 1.83654 R7 2.56780 0.00041 0.00158 0.00000 0.00158 2.56939 R8 2.55257 -0.00061 0.00042 0.00000 0.00042 2.55299 R9 2.72561 -0.00051 0.00075 0.00000 0.00075 2.72636 R10 2.50615 0.00035 -0.00040 0.00000 -0.00040 2.50575 R11 2.56576 -0.00030 0.00076 0.00000 0.00076 2.56652 R12 2.49470 0.00056 0.00020 0.00000 0.00020 2.49490 R13 2.46347 0.00100 -0.00080 0.00000 -0.00083 2.46264 R14 2.60054 0.00080 0.00191 0.00000 0.00192 2.60246 R15 2.20902 -0.00084 -0.00054 0.00000 -0.00054 2.20848 R16 2.04309 0.00001 0.00001 0.00000 0.00001 2.04309 R17 2.04590 -0.00008 -0.00018 0.00000 -0.00018 2.04573 R18 2.93671 0.00140 -0.00183 0.00000 -0.00183 2.93488 R19 2.06130 0.00054 0.00411 0.00000 0.00411 2.06541 R20 2.06181 0.00042 -0.00069 0.00000 -0.00069 2.06112 R21 2.95580 -0.00251 -0.00601 0.00000 -0.00601 2.94979 R22 2.87944 -0.00105 -0.00554 0.00000 -0.00554 2.87390 R23 2.89398 -0.00057 0.00047 0.00000 0.00047 2.89446 R24 2.84118 0.00059 -0.00050 0.00000 -0.00050 2.84068 R25 2.07336 -0.00057 -0.00275 0.00000 -0.00275 2.07060 R26 2.06382 0.00062 0.00046 0.00000 0.00046 2.06428 R27 2.06464 0.00015 0.00045 0.00000 0.00045 2.06509 R28 2.06516 0.00005 0.00038 0.00000 0.00038 2.06554 R29 2.59441 0.00061 0.00206 0.00000 0.00208 2.59650 R30 2.04309 -0.00036 -0.00076 0.00000 -0.00076 2.04233 R31 2.76208 0.00213 0.00078 0.00000 0.00078 2.76286 R32 2.69497 -0.00050 -0.00150 0.00000 -0.00150 2.69348 R33 2.64817 0.00076 0.00295 0.00000 0.00295 2.65112 R34 2.65270 0.00035 -0.00108 0.00000 -0.00109 2.65161 R35 2.61686 -0.00057 -0.00194 0.00000 -0.00193 2.61494 R36 2.05440 -0.00038 -0.00080 0.00000 -0.00080 2.05360 R37 2.65326 -0.00045 0.00024 0.00000 0.00025 2.65351 R38 2.05042 0.00002 0.00007 0.00000 0.00007 2.05049 R39 2.65131 -0.00034 -0.00044 0.00000 -0.00044 2.65086 R40 2.61839 -0.00039 -0.00068 0.00000 -0.00069 2.61770 R41 2.05044 0.00006 -0.00003 0.00000 -0.00003 2.05040 R42 2.05689 -0.00144 -0.00285 0.00000 -0.00285 2.05404 R43 2.63907 -0.00089 -0.00174 0.00000 -0.00174 2.63733 R44 2.63906 -0.00009 -0.00147 0.00000 -0.00147 2.63759 R45 2.62168 -0.00009 -0.00031 0.00000 -0.00031 2.62137 R46 2.04480 0.00055 0.00120 0.00000 0.00120 2.04600 R47 2.62116 0.00024 0.00068 0.00000 0.00068 2.62184 R48 2.62748 0.00040 0.00101 0.00000 0.00101 2.62849 R49 2.04834 -0.00003 -0.00010 0.00000 -0.00010 2.04824 R50 2.61798 -0.00019 -0.00013 0.00000 -0.00013 2.61784 R51 2.04892 -0.00001 -0.00011 0.00000 -0.00011 2.04882 A1 1.55906 0.00008 -0.00045 0.00000 -0.00048 1.55858 A2 1.86787 -0.00283 -0.00881 0.00000 -0.00881 1.85906 A3 1.91317 0.00005 0.00023 0.00000 0.00023 1.91340 A4 2.09394 -0.00011 -0.00294 0.00000 -0.00294 2.09101 A5 2.27084 0.00001 0.00281 0.00000 0.00281 2.27365 A6 1.77431 -0.00005 -0.00049 0.00000 -0.00048 1.77383 A7 1.77939 0.00006 0.00021 0.00000 0.00022 1.77961 A8 1.96341 0.00034 0.00066 0.00000 0.00060 1.96401 A9 2.02418 -0.00008 0.00042 0.00000 0.00043 2.02461 A10 2.11432 0.00002 -0.00032 0.00000 -0.00032 2.11400 A11 2.14458 0.00007 -0.00005 0.00000 -0.00005 2.14453 A12 1.93347 0.00003 -0.00030 0.00000 -0.00029 1.93318 A13 2.13958 -0.00015 0.00008 0.00000 0.00009 2.13966 A14 2.21001 0.00012 0.00029 0.00000 0.00030 2.21031 A15 1.94876 -0.00215 0.00004 0.00000 0.00004 1.94880 A16 1.90896 0.00052 0.00219 0.00000 0.00219 1.91115 A17 1.85697 0.00037 -0.00376 0.00000 -0.00376 1.85321 A18 1.92854 0.00122 -0.00029 0.00000 -0.00029 1.92825 A19 1.92355 0.00058 0.00106 0.00000 0.00106 1.92462 A20 1.89504 -0.00055 0.00069 0.00000 0.00069 1.89572 A21 1.91771 0.00166 0.00442 0.00000 0.00441 1.92212 A22 1.94242 -0.00150 -0.01603 0.00000 -0.01604 1.92638 A23 1.85832 -0.00141 -0.00302 0.00000 -0.00302 1.85530 A24 1.91689 -0.00096 0.00710 0.00000 0.00712 1.92400 A25 1.89491 0.00097 0.00044 0.00000 0.00047 1.89538 A26 1.93230 0.00132 0.00703 0.00000 0.00706 1.93936 A27 1.93974 -0.00150 -0.00650 0.00000 -0.00650 1.93324 A28 1.93678 -0.00000 0.00278 0.00000 0.00279 1.93957 A29 1.88639 0.00066 0.00537 0.00000 0.00538 1.89178 A30 1.92246 0.00153 -0.00284 0.00000 -0.00284 1.91962 A31 1.89703 0.00035 -0.00134 0.00000 -0.00135 1.89568 A32 1.87965 -0.00102 0.00284 0.00000 0.00285 1.88250 A33 1.91899 -0.00023 -0.00033 0.00000 -0.00033 1.91866 A34 1.93956 -0.00002 -0.00053 0.00000 -0.00053 1.93903 A35 1.93163 0.00035 -0.00018 0.00000 -0.00018 1.93145 A36 1.89708 -0.00002 0.00051 0.00000 0.00051 1.89759 A37 1.88857 -0.00001 -0.00014 0.00000 -0.00014 1.88843 A38 1.88675 -0.00007 0.00071 0.00000 0.00071 1.88746 A39 1.97875 -0.00007 0.00097 0.00000 0.00107 1.97982 A40 2.13315 -0.00280 -0.00841 0.00000 -0.00822 2.12492 A41 2.17128 0.00288 0.00633 0.00000 0.00652 2.17780 A42 1.92937 0.00095 0.00274 0.00000 0.00276 1.93213 A43 2.11163 -0.00087 -0.00564 0.00000 -0.00565 2.10598 A44 2.24045 -0.00008 0.00315 0.00000 0.00314 2.24360 A45 1.99391 -0.00130 -0.00385 0.00000 -0.00383 1.99008 A46 2.07477 0.00202 0.00353 0.00000 0.00353 2.07830 A47 2.21411 -0.00072 0.00009 0.00000 0.00009 2.21421 A48 2.11936 -0.00080 -0.00117 0.00000 -0.00115 2.11821 A49 2.08276 0.00230 0.00773 0.00000 0.00775 2.09051 A50 2.08105 -0.00150 -0.00664 0.00000 -0.00666 2.07439 A51 2.10656 0.00073 0.00329 0.00000 0.00329 2.10985 A52 2.08931 0.00003 0.00356 0.00000 0.00357 2.09287 A53 2.08720 -0.00076 -0.00696 0.00000 -0.00696 2.08024 A54 2.09293 0.00008 0.00083 0.00000 0.00084 2.09377 A55 2.10426 -0.00006 -0.00135 0.00000 -0.00136 2.10290 A56 2.08596 -0.00002 0.00053 0.00000 0.00052 2.08649 A57 2.09468 0.00071 0.00143 0.00000 0.00143 2.09611 A58 2.10095 -0.00061 0.00064 0.00000 0.00064 2.10159 A59 2.08755 -0.00010 -0.00207 0.00000 -0.00206 2.08549 A60 2.09815 -0.00007 -0.00045 0.00000 -0.00046 2.09769 A61 2.08623 -0.00010 0.00103 0.00000 0.00104 2.08727 A62 2.09880 0.00017 -0.00060 0.00000 -0.00059 2.09821 A63 2.10009 0.00087 0.00505 0.00000 0.00509 2.10518 A64 2.08764 -0.00022 -0.00180 0.00000 -0.00173 2.08591 A65 2.09545 -0.00065 -0.00373 0.00000 -0.00366 2.09180 A66 2.10660 -0.00168 -0.00378 0.00000 -0.00377 2.10283 A67 2.13320 0.00130 0.00178 0.00000 0.00178 2.13499 A68 2.04188 0.00040 0.00232 0.00000 0.00233 2.04421 A69 2.09423 -0.00000 -0.00078 0.00000 -0.00077 2.09346 A70 2.08618 -0.00023 -0.00067 0.00000 -0.00067 2.08552 A71 2.10273 0.00023 0.00138 0.00000 0.00138 2.10412 A72 2.07306 -0.00008 -0.00002 0.00000 -0.00003 2.07304 A73 2.07449 0.00015 0.00048 0.00000 0.00048 2.07497 A74 2.13562 -0.00007 -0.00045 0.00000 -0.00045 2.13518 A75 2.06444 -0.00007 0.00037 0.00000 0.00038 2.06482 A76 2.09596 0.00008 -0.00009 0.00000 -0.00009 2.09587 A77 2.12277 -0.00000 -0.00027 0.00000 -0.00027 2.12250 A78 2.08097 -0.00014 -0.00049 0.00000 -0.00049 2.08048 A79 2.12192 0.00013 0.00045 0.00000 0.00045 2.12238 A80 2.08029 0.00001 0.00004 0.00000 0.00004 2.08033 A81 2.08059 0.00033 0.00070 0.00000 0.00071 2.08130 A82 2.05321 -0.00021 0.00036 0.00000 0.00037 2.05358 A83 2.14917 -0.00011 -0.00095 0.00000 -0.00094 2.14823 A84 3.17013 -0.00261 -0.03634 0.00000 -0.03634 3.13379 A85 3.14875 -0.00049 -0.00611 0.00000 -0.00611 3.14264 D1 -0.00476 -0.00012 0.00834 0.00000 0.00834 0.00358 D2 3.13942 -0.00027 -0.03064 0.00000 -0.03076 3.10867 D3 0.01568 0.00007 -0.00914 0.00000 -0.00914 0.00654 D4 3.09906 0.00012 -0.00450 0.00000 -0.00448 3.09458 D5 1.02820 -0.00006 0.02154 0.00000 0.02153 1.04973 D6 -1.09889 0.00102 0.02029 0.00000 0.02027 -1.07862 D7 3.07705 0.00116 0.02266 0.00000 0.02269 3.09973 D8 0.00656 0.00062 0.00535 0.00000 0.00535 0.01191 D9 3.04916 0.00018 0.00653 0.00000 0.00653 3.05569 D10 -0.01877 -0.00003 0.00127 0.00000 0.00128 -0.01750 D11 3.13858 -0.00037 -0.00674 0.00000 -0.00674 3.13184 D12 -3.04819 0.00048 0.00039 0.00000 0.00039 -3.04780 D13 0.10916 0.00014 -0.00763 0.00000 -0.00763 0.10153 D14 -1.58089 0.00074 0.00497 0.00000 0.00497 -1.57592 D15 2.56225 0.00027 0.00378 0.00000 0.00378 2.56603 D16 0.51850 0.00045 0.00391 0.00000 0.00391 0.52241 D17 1.43868 0.00020 0.00615 0.00000 0.00615 1.44483 D18 -0.70137 -0.00027 0.00496 0.00000 0.00496 -0.69641 D19 -2.74512 -0.00009 0.00509 0.00000 0.00509 -2.74003 D20 0.00754 -0.00104 -0.01061 0.00000 -0.01061 -0.00308 D21 3.13368 -0.00028 -0.00537 0.00000 -0.00537 3.12831 D22 -0.01833 0.00103 0.01143 0.00000 0.01143 -0.00690 D23 3.13901 0.00026 0.00609 0.00000 0.00609 -3.13809 D24 0.02140 -0.00055 -0.00712 0.00000 -0.00712 0.01428 D25 -3.13674 -0.00020 0.00130 0.00000 0.00130 -3.13544 D26 -0.00767 0.00015 -0.00509 0.00000 -0.00508 -0.01276 D27 3.13126 0.00029 0.03550 0.00000 0.03537 -3.11655 D28 0.02046 -0.00013 -0.00225 0.00000 -0.00228 0.01818 D29 -3.09329 0.00005 0.00449 0.00000 0.00448 -3.08881 D30 0.69945 0.00031 0.06914 0.00000 0.06914 0.76859 D31 2.84168 -0.00110 0.05667 0.00000 0.05667 2.89835 D32 -1.32646 0.00054 0.07006 0.00000 0.07007 -1.25640 D33 2.82826 0.00035 0.07177 0.00000 0.07177 2.90003 D34 -1.31269 -0.00106 0.05930 0.00000 0.05929 -1.25339 D35 0.80235 0.00058 0.07269 0.00000 0.07269 0.87504 D36 -1.36045 0.00083 0.07312 0.00000 0.07312 -1.28733 D37 0.78179 -0.00059 0.06065 0.00000 0.06065 0.84243 D38 2.89682 0.00105 0.07404 0.00000 0.07404 2.97087 D39 -1.09715 0.00164 0.04993 0.00000 0.04994 -1.04721 D40 1.04847 0.00253 0.04368 0.00000 0.04369 1.09215 D41 3.10580 0.00169 0.05208 0.00000 0.05208 -3.12531 D42 3.05847 0.00119 0.05028 0.00000 0.05026 3.10873 D43 -1.07910 0.00209 0.04403 0.00000 0.04402 -1.03509 D44 0.97823 0.00125 0.05243 0.00000 0.05240 1.03063 D45 0.96605 -0.00023 0.04046 0.00000 0.04047 1.00653 D46 3.11167 0.00067 0.03420 0.00000 0.03422 -3.13729 D47 -1.11419 -0.00018 0.04261 0.00000 0.04261 -1.07157 D48 -0.04013 -0.00128 -0.03011 0.00000 -0.03010 -0.07023 D49 -3.12108 -0.00173 -0.03743 0.00000 -0.03743 3.12468 D50 2.02379 0.00041 -0.02632 0.00000 -0.02632 1.99747 D51 -1.05716 -0.00004 -0.03364 0.00000 -0.03365 -1.09081 D52 -2.15387 0.00065 -0.01280 0.00000 -0.01280 -2.16667 D53 1.04837 0.00021 -0.02013 0.00000 -0.02013 1.02824 D54 0.99677 -0.00001 0.00150 0.00000 0.00150 0.99827 D55 3.09792 -0.00020 0.00158 0.00000 0.00158 3.09950 D56 -1.08871 -0.00007 0.00201 0.00000 0.00200 -1.08670 D57 -1.15706 -0.00003 0.00440 0.00000 0.00440 -1.15266 D58 0.94409 -0.00022 0.00448 0.00000 0.00448 0.94857 D59 3.04065 -0.00010 0.00490 0.00000 0.00490 3.04555 D60 3.07064 0.00012 0.00339 0.00000 0.00338 3.07402 D61 -1.11140 -0.00007 0.00346 0.00000 0.00346 -1.10793 D62 0.98516 0.00005 0.00389 0.00000 0.00388 0.98904 D63 2.71556 0.00144 0.02947 0.00000 0.02947 2.74503 D64 -0.42315 0.00129 -0.01418 0.00000 -0.01419 -0.43734 D65 -1.41207 0.00060 0.02112 0.00000 0.02113 -1.39094 D66 1.73241 0.00045 -0.02253 0.00000 -0.02253 1.70987 D67 0.65413 0.00127 0.01958 0.00000 0.01959 0.67372 D68 -2.48458 0.00112 -0.02407 0.00000 -0.02408 -2.50866 D69 -0.02364 0.00003 0.00850 0.00000 0.00852 -0.01512 D70 3.08747 -0.00012 0.00120 0.00000 0.00120 3.08867 D71 -3.10158 -0.00001 0.00375 0.00000 0.00377 -3.09781 D72 0.00954 -0.00015 -0.00355 0.00000 -0.00356 0.00598 D73 -2.83800 0.00037 -0.01008 0.00000 -0.01007 -2.84807 D74 0.30950 0.00075 -0.00241 0.00000 -0.00242 0.30708 D75 0.33533 0.00057 -0.00231 0.00000 -0.00230 0.33303 D76 -2.80035 0.00095 0.00536 0.00000 0.00535 -2.79500 D77 -3.12844 0.00014 0.00238 0.00000 0.00240 -3.12603 D78 0.02954 0.00033 0.00874 0.00000 0.00874 0.03828 D79 0.00725 -0.00023 -0.00513 0.00000 -0.00513 0.00211 D80 -3.11796 -0.00004 0.00122 0.00000 0.00120 -3.11676 D81 3.13330 -0.00031 -0.00645 0.00000 -0.00644 3.12686 D82 -0.00669 0.00059 0.01844 0.00000 0.01843 0.01175 D83 -0.00251 0.00006 0.00100 0.00000 0.00100 -0.00151 D84 3.14069 0.00096 0.02588 0.00000 0.02588 -3.11662 D85 -0.00610 0.00017 0.00378 0.00000 0.00378 -0.00231 D86 -3.13891 0.00016 0.00363 0.00000 0.00363 -3.13528 D87 3.11913 -0.00001 -0.00240 0.00000 -0.00241 3.11672 D88 -0.01368 -0.00003 -0.00256 0.00000 -0.00257 -0.01625 D89 -3.13786 -0.00010 -0.00074 0.00000 -0.00075 -3.13860 D90 0.00021 0.00004 0.00167 0.00000 0.00166 0.00188 D91 -0.00495 -0.00009 -0.00059 0.00000 -0.00060 -0.00555 D92 3.13312 0.00006 0.00181 0.00000 0.00181 3.13493 D93 -3.14065 -0.00006 -0.00334 0.00000 -0.00335 3.13919 D94 -0.00062 -0.00023 -0.00681 0.00000 -0.00681 -0.00743 D95 0.00448 -0.00020 -0.00576 0.00000 -0.00577 -0.00128 D96 -3.13867 -0.00037 -0.00923 0.00000 -0.00923 3.13528 D97 -0.00331 0.00015 0.00443 0.00000 0.00443 0.00112 D98 3.13667 -0.00074 -0.02053 0.00000 -0.02053 3.11614 D99 3.13986 0.00033 0.00791 0.00000 0.00791 -3.13542 D100 -0.00335 -0.00057 -0.01704 0.00000 -0.01705 -0.02039 D101 -3.09631 -0.00011 0.00394 0.00000 0.00394 -3.09237 D102 0.03561 -0.00022 -0.00130 0.00000 -0.00131 0.03430 D103 -0.01229 0.00035 0.01089 0.00000 0.01089 -0.00140 D104 3.11963 0.00024 0.00565 0.00000 0.00565 3.12527 D105 -0.02721 -0.00057 -0.01171 0.00000 -0.01171 -0.03892 D106 3.09193 0.00013 -0.00206 0.00000 -0.00207 3.08986 D107 -3.11028 -0.00093 -0.01862 0.00000 -0.01861 -3.12889 D108 0.00885 -0.00023 -0.00897 0.00000 -0.00896 -0.00011 D109 -3.13853 -0.00014 -0.00332 0.00000 -0.00332 3.14133 D110 0.00798 -0.00021 -0.00538 0.00000 -0.00539 0.00259 D111 0.01283 -0.00002 0.00200 0.00000 0.00199 0.01482 D112 -3.12384 -0.00009 -0.00007 0.00000 -0.00008 -3.12392 D113 -3.13604 -0.00014 -0.00484 0.00000 -0.00485 -3.14089 D114 -0.00081 0.00005 -0.00017 0.00000 -0.00017 -0.00098 D115 0.00063 -0.00007 -0.00277 0.00000 -0.00277 -0.00214 D116 3.13586 0.00012 0.00190 0.00000 0.00190 3.13777 D117 -0.00431 0.00019 0.00489 0.00000 0.00489 0.00058 D118 3.13427 0.00029 0.00647 0.00000 0.00647 3.14074 D119 -3.13944 -0.00000 0.00014 0.00000 0.00014 -3.13930 D120 -0.00087 0.00009 0.00172 0.00000 0.00172 0.00086 D121 3.11893 0.00066 0.01057 0.00000 0.01057 3.12949 D122 -0.00054 -0.00004 0.00106 0.00000 0.00106 0.00052 D123 -0.01972 0.00056 0.00902 0.00000 0.00902 -0.01070 D124 -3.13918 -0.00013 -0.00049 0.00000 -0.00049 -3.13967 Item Value Threshold Converged? Maximum Force 0.003271 0.000002 NO RMS Force 0.000807 0.000001 NO Maximum Displacement 0.490464 0.000006 NO RMS Displacement 0.074723 0.000004 NO Predicted change in Energy=-2.705211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.139362 7.478037 6.503706 2 9 0 -1.993580 10.996216 3.039880 3 9 0 2.106189 9.521638 -0.198084 4 8 0 0.913388 8.148575 4.220823 5 7 0 1.417891 10.687387 5.170909 6 7 0 2.303612 10.117041 6.030490 7 7 0 3.345591 11.621518 4.676747 8 7 0 -0.574843 7.455351 6.462194 9 7 0 3.953103 5.272215 12.189727 10 6 0 3.434585 10.717824 5.686681 11 6 0 2.062364 11.565271 4.371449 12 6 0 0.051356 10.225880 5.138451 13 6 0 -0.140989 9.075727 4.112693 14 6 0 -1.512777 8.368256 4.345672 15 6 0 -1.735778 7.261535 3.310546 16 6 0 -1.599678 7.798356 5.733960 17 6 0 -2.304254 6.859225 7.868934 18 6 0 -0.945099 6.932529 7.681268 19 6 0 3.122929 5.557453 11.418199 20 6 0 0.094058 6.561891 8.640615 21 6 0 -0.183125 5.720864 9.728737 22 6 0 0.803655 5.391139 10.641069 23 6 0 2.103423 5.898171 10.482210 24 6 0 2.388583 6.739370 9.396461 25 6 0 1.394927 7.065211 8.487984 26 6 0 -0.055736 9.657427 2.710128 27 6 0 0.990354 9.300529 1.858039 28 6 0 1.089990 9.882100 0.602614 29 6 0 0.179457 10.824557 0.146942 30 6 0 -0.867763 11.189626 0.986439 31 6 0 -0.965193 10.605500 2.238784 32 1 0 4.362003 10.497238 6.196723 33 1 0 1.556138 12.132518 3.600810 34 1 0 0.885519 7.803144 5.128791 35 1 0 -2.308782 9.113479 4.237912 36 1 0 -2.846541 6.526375 8.742528 37 1 0 -1.178747 5.302741 9.850645 38 1 0 0.583573 4.735372 11.477081 39 1 0 3.390904 7.136838 9.275402 40 1 0 1.615896 7.736440 7.662097 41 1 0 1.726572 8.579766 2.190778 42 1 0 0.294290 11.258308 -0.839705 43 1 0 -1.608960 11.921233 0.685041 44 1 0 -0.610931 11.062886 4.903132 45 1 0 -0.175091 9.875334 6.146155 46 1 0 -0.915499 6.541378 3.352782 47 1 0 -2.675202 6.734401 3.494448 48 1 0 -1.771783 7.679137 2.301072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.068381 0.000000 3 F 8.752490 5.428341 0.000000 4 O 4.699570 4.237233 4.778579 0.000000 5 N 5.731041 4.034203 5.537039 2.757309 0.000000 6 N 6.067474 5.308725 6.260081 3.013715 1.359660 7 N 7.909540 5.619349 5.450651 4.264365 2.198369 8 N 2.564955 5.124722 7.471062 2.778333 4.010544 9 N 9.354119 12.322618 13.225980 9.000930 9.220368 10 C 7.374315 6.045497 6.150281 3.886671 2.081827 11 C 6.950536 4.306690 5.005895 3.607859 1.350986 12 C 4.426651 3.029716 5.761675 2.429060 1.442727 13 C 4.154491 2.875986 4.881746 1.408195 2.479390 14 C 2.845238 2.973623 5.922239 2.439288 3.827297 15 C 3.494737 3.753340 5.672676 2.938286 5.014283 16 C 1.750925 4.199944 7.203630 2.954275 4.215359 17 C 1.715862 6.366394 9.571689 5.032331 5.982352 18 C 2.549317 6.257423 8.837308 4.111863 5.097507 19 C 8.188844 11.222969 12.316110 7.962299 8.261478 20 C 3.982550 7.442425 9.535794 4.766910 5.550776 21 C 4.714639 8.709069 10.873298 6.118271 6.928448 22 C 6.084431 9.849847 11.672397 6.988209 7.638729 23 C 6.768402 9.907763 11.278218 6.759103 7.184460 24 C 6.282662 8.816474 9.993801 5.563209 5.863819 25 C 4.966645 7.524401 9.054706 4.428794 4.911585 26 C 5.352543 2.378304 3.626300 2.344789 3.047596 27 C 6.477519 3.629871 2.349812 2.629766 3.616804 28 C 7.647864 4.085330 1.343022 4.015935 4.650304 29 C 7.913419 3.622243 2.351368 4.929101 5.176174 30 C 7.026826 2.349785 3.609663 4.783485 4.794397 31 C 5.718181 1.360879 4.067735 3.673421 3.779306 32 H 8.091989 7.113935 6.850843 4.616638 3.123499 33 H 7.220714 3.769127 4.642289 4.082811 2.138394 34 H 4.265648 4.780007 5.728774 0.971856 2.933266 35 H 2.915193 2.253737 6.271891 3.363585 4.151597 36 H 2.450251 7.295698 10.650618 6.100361 6.946644 37 H 4.447238 8.914377 11.382743 6.646104 7.591895 38 H 6.790944 10.817867 12.709689 8.025710 8.711509 39 H 7.102329 9.097757 9.853156 5.719306 5.774603 40 H 4.901134 6.709646 8.075257 3.536346 3.866952 41 H 6.594882 4.516606 2.595745 2.228964 3.663131 42 H 8.944613 4.511565 2.590498 5.971823 6.141328 43 H 7.479370 2.559074 4.510021 5.752994 5.550425 44 H 4.669683 2.321179 5.981688 3.358914 2.080583 45 H 3.829070 3.769910 6.751200 2.805955 2.036695 46 H 3.968780 4.594099 5.533642 2.584841 5.093101 47 H 3.134337 4.339851 6.653208 3.924983 5.932119 48 H 4.424121 3.405590 4.967822 3.334060 5.240186 6 7 8 9 10 6 N 0.000000 7 N 2.276355 0.000000 8 N 3.944169 5.992877 0.000000 9 N 8.008081 9.855333 7.620565 0.000000 10 C 1.325988 1.358142 5.226917 8.497830 0.000000 11 C 2.215399 1.320243 5.312017 10.212880 2.081104 12 C 2.424920 3.607348 3.133728 9.459541 3.462485 13 C 3.276943 4.353786 2.886867 9.821750 4.237765 14 C 4.523460 5.856370 2.488530 10.049404 5.638721 15 C 5.645235 6.833467 3.364256 10.731291 6.657673 16 C 4.549715 6.339555 1.303175 8.882100 5.819737 17 C 5.935122 8.049239 2.307628 7.768035 7.251572 18 C 4.839453 7.030205 1.377161 6.861139 6.122783 19 C 7.105528 9.070261 6.468193 1.168677 7.718605 20 C 4.932948 7.203093 2.447696 5.399231 6.095624 21 C 6.259973 8.531832 3.719165 4.833853 7.375341 22 C 6.770633 8.991785 4.860476 3.511625 7.735718 23 C 6.136510 8.246398 5.075278 2.593984 6.928070 24 C 4.769240 6.857619 4.231365 3.521732 5.539376 25 C 4.022269 6.252243 2.852372 4.843759 5.034787 26 C 4.099095 4.392525 4.381394 11.187657 4.708148 27 C 4.449797 4.345026 5.201228 11.478196 4.758308 28 C 5.566859 4.971104 6.557092 12.794907 5.660681 29 C 6.295137 5.583788 7.197425 13.787588 6.426193 30 C 6.053966 5.617585 6.634343 13.556185 6.389450 31 C 5.029982 5.055573 5.283276 12.314822 5.590945 32 H 2.099799 2.146491 5.804826 7.961417 1.081159 33 H 3.244104 2.149630 5.882558 11.250720 3.143371 34 H 2.859750 4.564677 2.007880 8.103857 3.912076 35 H 5.049223 6.201191 3.271599 10.825796 6.136703 36 H 6.839013 8.990748 3.350153 7.726012 8.146102 37 H 7.063844 9.336262 4.059560 5.639869 8.242849 38 H 7.847691 10.064407 5.821452 3.485656 8.800383 39 H 4.537980 6.423553 4.872651 3.505165 5.069939 40 H 2.966877 5.195959 2.513586 5.659891 4.012300 41 H 4.176073 4.248944 4.980544 10.764587 4.439588 42 H 7.248410 6.314555 8.278623 14.798187 7.262733 43 H 6.865651 6.369547 7.374890 14.404992 7.204301 44 H 3.264984 4.002173 3.930177 10.366134 4.135120 45 H 2.493145 4.195655 2.473055 8.646124 3.735059 46 H 5.506193 6.761479 3.258809 10.168857 6.466299 47 H 6.531643 7.844214 3.706588 11.030879 7.615973 48 H 6.038276 6.882857 4.335630 11.677033 6.913916 11 12 13 14 15 11 C 0.000000 12 C 2.535038 0.000000 13 C 3.334599 1.553070 0.000000 14 C 4.796166 2.554560 1.560960 0.000000 15 C 5.837255 3.914386 2.545208 1.531681 0.000000 16 C 5.427397 2.995566 2.527441 1.503223 2.485887 17 C 7.310720 4.933437 4.868464 3.913692 4.611282 18 C 6.439102 4.278434 4.239648 3.675564 4.453832 19 C 9.320696 8.406188 8.740814 8.911286 9.604424 20 C 6.865408 5.068707 5.184274 4.928631 5.678682 21 C 8.240137 6.435905 6.541929 6.144432 6.780676 22 C 8.888892 7.363388 7.555676 7.339013 7.980205 23 C 8.334214 7.176057 7.463578 7.538921 8.248090 24 C 6.974704 5.979050 6.306783 6.586680 7.370303 25 C 6.135298 4.797330 5.054145 5.226033 6.053570 26 C 3.299425 2.496269 1.520800 2.541640 2.987196 27 C 3.549013 3.535406 2.532576 3.650084 3.701225 28 C 4.240601 4.665915 3.806075 4.803812 4.710119 29 C 4.684064 5.028915 4.346064 5.150379 5.135333 30 C 4.492777 4.360366 3.843206 4.434029 4.645946 31 C 3.825640 3.096055 2.555593 3.121552 3.595077 32 H 3.124206 4.446937 5.161474 6.517055 7.482160 33 H 1.082552 2.874714 3.533587 4.913525 5.886207 34 H 4.013992 2.562336 1.925004 2.585431 3.235823 35 H 5.013585 2.760192 2.171734 1.095715 2.148961 36 H 8.282159 5.922289 5.937556 4.950130 5.592913 37 H 8.930044 6.924971 6.945247 6.309809 6.849821 38 H 9.966161 8.402807 8.578921 8.273423 8.857380 39 H 6.739792 6.148911 6.548825 7.061495 7.866251 40 H 5.068299 3.874776 4.180742 4.602876 5.513188 41 H 3.712321 3.768927 2.725348 3.896368 3.870333 42 H 5.511482 6.071513 5.429491 6.205323 6.109006 43 H 5.214876 5.046161 4.690484 5.102266 5.349967 44 H 2.771568 1.092969 2.189621 2.895707 4.272222 45 H 3.318385 1.090700 2.185291 2.702300 4.160332 46 H 5.928309 4.207015 2.756856 2.163343 1.092368 47 H 6.822828 4.725176 3.505178 2.178370 1.092799 48 H 5.838594 4.226163 2.809257 2.173099 1.093035 16 17 18 19 20 16 C 0.000000 17 C 2.436496 0.000000 18 C 2.229381 1.374007 0.000000 19 C 7.722386 6.614091 5.692481 0.000000 20 C 3.584164 2.536887 1.462042 4.230594 0.000000 21 C 4.720259 3.042025 2.498173 3.716312 1.402913 22 C 5.970798 4.415779 3.767552 2.451657 2.424048 23 C 6.314234 5.213487 4.267161 1.425327 2.805271 24 C 5.517391 4.936641 3.754016 2.454305 2.422323 25 C 4.133983 3.756274 2.478733 3.720952 1.403171 26 C 3.870847 6.284827 5.738315 10.136281 6.691446 27 C 4.897709 7.276350 6.577492 10.485951 7.369316 28 C 6.156867 8.570769 7.934034 11.824225 8.753578 29 C 6.598332 9.028945 8.554447 12.784664 9.503688 30 C 5.880082 8.257398 7.934077 12.508741 8.995968 31 C 4.527569 6.893929 6.565954 11.245318 7.645667 32 H 6.560469 7.776272 6.563258 7.293874 6.298803 33 H 5.770135 7.805583 7.067263 10.334307 7.653052 34 H 2.557823 4.309759 3.259490 7.043138 3.807891 35 H 2.114363 4.273875 4.298007 9.680151 5.627435 36 H 3.496295 1.080754 2.215110 6.613062 2.942578 37 H 4.832430 2.759816 2.723417 4.585468 2.160940 38 H 6.865268 5.086160 4.644625 2.669759 3.409009 39 H 6.155106 5.872822 4.624276 2.675416 3.406275 40 H 3.749862 4.022420 2.684275 4.596459 2.157093 41 H 4.922264 7.172816 6.324294 9.809664 6.952505 42 H 7.666254 10.096770 9.636152 13.811487 10.581725 43 H 6.518419 8.815650 8.618298 13.345005 9.742380 44 H 3.510705 5.416096 4.988943 9.311155 5.892770 45 H 2.552095 4.074091 3.407284 7.570699 4.156161 46 H 2.778147 4.735536 4.346224 9.073475 5.383382 47 H 2.702622 4.391960 4.534531 9.888850 5.846503 48 H 3.439266 5.653041 5.494300 10.563226 6.702194 21 22 23 24 25 21 C 0.000000 22 C 1.383764 0.000000 23 C 2.414013 1.404178 0.000000 24 C 2.785937 2.424618 1.402777 0.000000 25 C 2.415986 2.790681 2.416793 1.385228 0.000000 26 C 8.048206 9.046524 8.899395 7.693946 6.496739 27 C 8.725763 9.615603 9.337628 8.083465 7.008316 28 C 10.110531 11.000969 10.700708 9.428407 8.378956 29 C 10.862317 11.833781 11.609853 10.350005 9.229465 30 C 10.334595 11.385428 11.269299 10.056691 8.854588 31 C 8.976118 10.045735 9.976444 8.799269 7.560180 32 H 7.479777 7.647634 6.679671 5.315476 5.082541 33 H 9.038021 9.776384 9.301628 7.960439 7.041879 34 H 5.161143 6.017449 5.811309 4.647992 3.476812 35 H 6.795396 8.033897 8.294396 7.369685 5.997997 36 H 2.952159 4.268155 5.284248 5.280106 4.283128 37 H 1.086716 2.136001 3.395004 3.872471 3.403960 38 H 2.148425 1.085072 2.156807 3.406325 3.875713 39 H 3.870940 3.406812 2.155989 1.085026 2.146876 40 H 3.401473 3.877428 3.401463 2.144578 1.086951 41 H 8.284992 9.078907 8.722432 7.466405 6.485266 42 H 11.940820 12.903151 12.656611 11.383584 10.285876 43 H 11.057397 12.148471 12.084850 10.895912 9.669033 44 H 7.211566 8.191074 8.072677 6.919530 5.732018 45 H 5.485853 6.424189 6.309582 5.193380 3.980693 46 H 6.470117 7.576125 7.768935 6.890734 5.655331 47 H 6.789997 8.061079 8.506665 7.776613 6.450642 48 H 7.844035 9.023490 9.226055 8.278669 6.977309 26 27 28 29 30 26 C 0.000000 27 C 1.395613 0.000000 28 C 2.409312 1.387171 0.000000 29 C 2.826204 2.430651 1.387419 0.000000 30 C 2.445020 2.789439 2.385318 1.390936 0.000000 31 C 1.395751 2.381613 2.724727 2.394580 1.385302 32 H 5.690172 5.623550 6.509879 7.362111 7.414642 33 H 3.085049 3.373059 3.777679 3.941474 3.687719 34 H 3.189711 3.598746 4.984992 5.869095 5.630394 35 H 2.776007 4.072233 5.035655 5.084797 4.118130 36 H 7.347239 8.355470 9.644447 10.075471 9.263821 37 H 8.438686 9.196144 10.566162 11.247089 10.645481 38 H 10.074463 10.655145 12.041566 12.869093 12.402312 39 H 7.831699 8.090826 9.383385 10.355744 10.162098 40 H 5.568352 6.043573 7.397077 8.250902 7.915647 41 H 2.146555 1.082696 2.150250 3.407332 3.871998 42 H 3.909815 3.405176 2.146479 1.083882 2.165615 43 H 3.411495 3.873041 3.383665 2.165799 1.084187 44 H 2.663236 3.865568 4.773034 4.827304 3.927150 45 H 3.444998 4.480692 5.686064 6.084183 5.369341 46 H 3.295748 3.671436 4.769259 5.460949 5.216135 47 H 4.002604 4.764362 5.696261 6.007017 5.422728 48 H 2.650617 3.233355 3.990933 4.282672 3.856040 31 32 33 34 35 31 C 0.000000 32 H 6.637471 0.000000 33 H 3.247154 4.157618 0.000000 34 H 4.430629 4.525988 4.639820 0.000000 35 H 2.833350 7.088801 4.945513 3.565698 0.000000 36 H 7.904265 8.614637 8.789180 5.349533 5.222437 37 H 9.279294 8.428158 9.653284 5.727924 6.877606 38 H 11.054557 8.680888 10.848931 7.057138 8.940867 39 H 8.973360 4.659784 7.779729 4.890327 7.859378 40 H 6.656265 4.160581 5.985243 2.637336 5.387427 41 H 3.369199 5.164281 3.826132 3.153162 4.556280 42 H 3.389624 8.163139 4.698369 6.921752 6.095775 43 H 2.135347 8.249776 4.308619 6.551946 4.582153 44 H 2.726437 5.169469 2.745240 3.593912 2.669345 45 H 4.052771 4.579798 3.817173 2.540451 2.962170 46 H 4.214327 7.182538 6.118116 2.826646 3.056205 47 H 4.414321 8.425170 6.859681 4.061037 2.519328 48 H 3.036127 7.793659 5.709376 3.882348 2.469221 36 37 38 39 40 36 H 0.000000 37 H 2.346645 0.000000 38 H 4.738265 2.464341 0.000000 39 H 6.289859 4.957471 4.300644 0.000000 40 H 4.748150 4.303796 4.962479 2.472433 0.000000 41 H 8.249558 8.823454 10.115397 7.419160 5.537038 42 H 11.138904 12.325672 13.940431 11.353014 9.296819 43 H 9.775438 11.313612 13.149599 11.031018 8.751657 44 H 6.349712 7.614432 9.202233 7.109520 4.861676 45 H 5.009323 5.969856 7.444029 5.477943 3.174994 46 H 5.725251 6.620101 8.456543 7.346911 5.138709 47 H 5.254995 6.685078 8.850885 8.389220 6.065221 48 H 6.631464 7.936939 9.920313 8.694176 6.341943 41 42 43 44 45 41 H 0.000000 42 H 4.290669 0.000000 43 H 4.955645 2.527187 0.000000 44 H 4.357370 5.817026 4.418724 0.000000 45 H 4.576005 7.136888 6.005451 1.773511 0.000000 46 H 3.533527 6.425727 6.044879 4.789612 4.412074 47 H 4.947782 6.933145 5.994403 4.998139 4.811191 48 H 3.614109 5.190723 4.542405 4.423579 4.707161 46 47 48 46 H 0.000000 47 H 1.775917 0.000000 48 H 1.770257 1.769983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2346349 0.0785221 0.0654183 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3145.1234426700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3145.1186881326 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.035032 0.015351 -0.026834 Rot= 0.999999 -0.000961 -0.000089 -0.001083 Ang= -0.17 deg. B after Tr= -0.011548 0.001060 0.000331 Rot= 1.000000 0.000208 0.000332 0.000482 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27576266 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072166 0.000021104 -0.000270299 2 9 0.000041833 0.000073064 -0.000043296 3 9 0.000016399 0.000022575 0.000015926 4 8 -0.001187054 0.000341519 -0.000928222 5 7 -0.000307151 0.000436238 0.000301209 6 7 -0.000058341 -0.000396888 -0.000537926 7 7 0.000382482 -0.000485219 -0.000021212 8 7 0.000351286 0.000442131 0.000455514 9 7 -0.000021746 0.000201932 -0.000203367 10 6 0.000154873 0.000642062 -0.000020418 11 6 -0.000240763 -0.000457010 0.000207026 12 6 -0.000585155 0.000243083 0.000704855 13 6 0.001621760 -0.001222369 0.000165314 14 6 -0.000035417 -0.001159465 -0.000247242 15 6 0.000047749 0.000634912 0.000055116 16 6 -0.000561402 0.000035447 -0.000356280 17 6 0.000210942 0.000290511 0.000045574 18 6 -0.000323999 0.000148138 -0.000346722 19 6 -0.000103831 -0.000337197 0.000285050 20 6 0.000211617 -0.000541041 0.000758628 21 6 -0.000013399 0.000007216 -0.000219584 22 6 0.000339794 0.000039833 0.000189541 23 6 -0.000192566 0.000094282 -0.000162112 24 6 -0.000066862 -0.000053631 -0.000036477 25 6 0.000374326 0.000467408 -0.000201836 26 6 0.000121003 -0.000092884 -0.000132940 27 6 0.000010346 -0.000083457 -0.000076495 28 6 -0.000100133 0.000087940 -0.000063540 29 6 -0.000012206 -0.000040592 0.000002715 30 6 -0.000021045 -0.000005509 0.000004661 31 6 0.000079821 0.000319751 -0.000193108 32 1 -0.000027468 0.000059727 0.000018149 33 1 -0.000091021 -0.000002756 0.000057235 34 1 -0.000356880 0.000339574 0.000227709 35 1 0.000283356 0.000323981 0.000138660 36 1 0.000132292 -0.000158015 -0.000008460 37 1 -0.000038206 0.000094939 -0.000177368 38 1 0.000081183 -0.000022561 -0.000001648 39 1 0.000025667 0.000001978 0.000105023 40 1 -0.000076542 -0.000088065 0.000134926 41 1 -0.000042333 -0.000032835 -0.000046667 42 1 -0.000036462 0.000016736 -0.000009341 43 1 -0.000016216 0.000022595 0.000000742 44 1 0.000231778 -0.000118771 0.000127611 45 1 -0.000259438 0.000157130 0.000295396 46 1 0.000152478 -0.000119234 0.000021826 47 1 0.000051535 -0.000068801 0.000007842 48 1 -0.000074715 -0.000079507 -0.000021685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621760 RMS 0.000330499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657333 RMS 0.000257617 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities 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 22 23 ITU= 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00158 0.00366 0.00403 0.00841 0.00904 Eigenvalues --- 0.01152 0.01232 0.01322 0.01580 0.01685 Eigenvalues --- 0.01756 0.01812 0.01890 0.01999 0.02050 Eigenvalues --- 0.02059 0.02105 0.02131 0.02150 0.02161 Eigenvalues --- 0.02171 0.02190 0.02202 0.02213 0.02225 Eigenvalues --- 0.02232 0.02240 0.02249 0.02255 0.02272 Eigenvalues --- 0.02302 0.02413 0.02475 0.02544 0.02946 Eigenvalues --- 0.03254 0.03345 0.04442 0.04641 0.05102 Eigenvalues --- 0.05420 0.05578 0.05664 0.05696 0.06070 Eigenvalues --- 0.07442 0.08148 0.09192 0.09634 0.12473 Eigenvalues --- 0.15062 0.15878 0.15948 0.15987 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16016 0.16029 0.16115 0.16740 0.18205 Eigenvalues --- 0.19145 0.20096 0.20459 0.20731 0.22244 Eigenvalues --- 0.22440 0.22937 0.23294 0.23527 0.23779 Eigenvalues --- 0.23847 0.23993 0.24220 0.24770 0.25003 Eigenvalues --- 0.25120 0.25307 0.25752 0.26103 0.26558 Eigenvalues --- 0.27913 0.28890 0.29758 0.30204 0.30574 Eigenvalues --- 0.31528 0.33595 0.34236 0.34425 0.34513 Eigenvalues --- 0.34576 0.34622 0.34894 0.35259 0.35363 Eigenvalues --- 0.35393 0.35407 0.35493 0.35538 0.35572 Eigenvalues --- 0.35679 0.35885 0.35993 0.37431 0.37641 Eigenvalues --- 0.39287 0.41589 0.41725 0.42334 0.42818 Eigenvalues --- 0.43777 0.45106 0.45352 0.45607 0.46446 Eigenvalues --- 0.46632 0.46646 0.46799 0.47082 0.47698 Eigenvalues --- 0.47797 0.48314 0.48420 0.50447 0.51997 Eigenvalues --- 0.52647 0.53212 0.56531 0.57260 0.58358 Eigenvalues --- 0.61332 0.67282 1.22657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-3.73516329D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53325 0.46675 Iteration 1 RMS(Cart)= 0.12831608 RMS(Int)= 0.00331490 Iteration 2 RMS(Cart)= 0.00735389 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30877 -0.00020 0.00106 0.00165 0.00270 3.31147 R2 3.24251 0.00028 0.00163 0.00184 0.00347 3.24598 R3 2.57169 -0.00004 0.00044 0.00031 0.00074 2.57243 R4 2.53794 0.00000 0.00015 0.00024 0.00039 2.53833 R5 2.66110 -0.00166 -0.00083 -0.00271 -0.00354 2.65756 R6 1.83654 0.00010 -0.00013 0.00008 -0.00005 1.83649 R7 2.56939 -0.00009 -0.00074 -0.00038 -0.00111 2.56827 R8 2.55299 -0.00041 -0.00020 -0.00119 -0.00139 2.55161 R9 2.72636 -0.00023 -0.00035 -0.00106 -0.00141 2.72495 R10 2.50575 0.00027 0.00019 0.00061 0.00080 2.50655 R11 2.56652 -0.00039 -0.00035 -0.00085 -0.00120 2.56531 R12 2.49490 0.00026 -0.00009 0.00039 0.00029 2.49519 R13 2.46264 0.00053 0.00039 -0.00021 0.00017 2.46282 R14 2.60246 -0.00013 -0.00090 -0.00103 -0.00193 2.60053 R15 2.20848 -0.00020 0.00025 -0.00022 0.00003 2.20851 R16 2.04309 -0.00002 -0.00000 0.00004 0.00003 2.04313 R17 2.04573 -0.00000 0.00008 0.00018 0.00026 2.04599 R18 2.93488 0.00069 0.00086 0.00472 0.00557 2.94045 R19 2.06541 -0.00026 -0.00192 -0.00150 -0.00342 2.06199 R20 2.06112 0.00027 0.00032 -0.00058 -0.00026 2.06087 R21 2.94979 -0.00064 0.00280 -0.00207 0.00073 2.95052 R22 2.87390 0.00062 0.00259 0.00145 0.00404 2.87793 R23 2.89446 -0.00034 -0.00022 -0.00039 -0.00062 2.89384 R24 2.84068 -0.00026 0.00023 0.00037 0.00060 2.84128 R25 2.07060 0.00000 0.00129 0.00086 0.00215 2.07275 R26 2.06428 0.00019 -0.00021 0.00040 0.00018 2.06446 R27 2.06509 -0.00001 -0.00021 -0.00003 -0.00024 2.06485 R28 2.06554 -0.00001 -0.00018 -0.00021 -0.00039 2.06515 R29 2.59650 -0.00011 -0.00097 -0.00086 -0.00183 2.59467 R30 2.04233 -0.00002 0.00036 0.00019 0.00055 2.04288 R31 2.76286 0.00068 -0.00037 0.00104 0.00067 2.76353 R32 2.69348 -0.00001 0.00070 -0.00010 0.00060 2.69407 R33 2.65112 -0.00028 -0.00138 -0.00108 -0.00246 2.64866 R34 2.65161 0.00033 0.00051 0.00100 0.00150 2.65311 R35 2.61494 0.00015 0.00090 0.00081 0.00171 2.61665 R36 2.05360 -0.00002 0.00038 0.00020 0.00058 2.05417 R37 2.65351 -0.00030 -0.00012 -0.00048 -0.00059 2.65292 R38 2.05049 -0.00000 -0.00003 0.00004 0.00001 2.05050 R39 2.65086 0.00001 0.00021 0.00021 0.00042 2.65128 R40 2.61770 0.00002 0.00032 0.00001 0.00033 2.61803 R41 2.05040 0.00001 0.00002 0.00002 0.00003 2.05043 R42 2.05404 -0.00017 0.00133 0.00080 0.00213 2.05617 R43 2.63733 0.00011 0.00081 0.00001 0.00082 2.63814 R44 2.63759 0.00034 0.00069 0.00062 0.00131 2.63890 R45 2.62137 0.00012 0.00014 0.00014 0.00028 2.62166 R46 2.04600 -0.00002 -0.00056 0.00015 -0.00041 2.04559 R47 2.62184 -0.00004 -0.00032 -0.00009 -0.00041 2.62143 R48 2.62849 -0.00010 -0.00047 -0.00002 -0.00049 2.62800 R49 2.04824 0.00001 0.00005 0.00005 0.00010 2.04834 R50 2.61784 -0.00004 0.00006 -0.00008 -0.00002 2.61782 R51 2.04882 0.00002 0.00005 0.00004 0.00009 2.04890 A1 1.55858 -0.00018 0.00023 -0.00088 -0.00065 1.55793 A2 1.85906 -0.00096 0.00411 -0.00571 -0.00160 1.85746 A3 1.91340 -0.00011 -0.00011 -0.00042 -0.00055 1.91285 A4 2.09101 0.00029 0.00137 0.00199 0.00334 2.09435 A5 2.27365 -0.00020 -0.00131 -0.00256 -0.00389 2.26976 A6 1.77383 0.00007 0.00022 0.00047 0.00069 1.77452 A7 1.77961 -0.00010 -0.00010 0.00003 -0.00007 1.77954 A8 1.96401 -0.00002 -0.00028 0.00078 0.00050 1.96451 A9 2.02461 -0.00005 -0.00020 -0.00059 -0.00080 2.02381 A10 2.11400 0.00004 0.00015 0.00044 0.00058 2.11458 A11 2.14453 0.00001 0.00002 0.00026 0.00027 2.14480 A12 1.93318 0.00019 0.00014 0.00048 0.00062 1.93380 A13 2.13966 -0.00019 -0.00004 -0.00120 -0.00124 2.13842 A14 2.21031 -0.00000 -0.00014 0.00074 0.00061 2.21092 A15 1.94880 -0.00100 -0.00002 -0.00592 -0.00594 1.94286 A16 1.91115 0.00025 -0.00102 -0.00122 -0.00225 1.90891 A17 1.85321 0.00031 0.00176 0.00149 0.00326 1.85647 A18 1.92825 0.00034 0.00014 0.00255 0.00267 1.93092 A19 1.92462 0.00037 -0.00050 0.00438 0.00389 1.92850 A20 1.89572 -0.00025 -0.00032 -0.00126 -0.00158 1.89414 A21 1.92212 0.00038 -0.00206 0.00188 -0.00019 1.92193 A22 1.92638 -0.00047 0.00749 -0.00366 0.00381 1.93020 A23 1.85530 -0.00008 0.00141 -0.00348 -0.00207 1.85322 A24 1.92400 -0.00035 -0.00332 0.00322 -0.00010 1.92390 A25 1.89538 0.00015 -0.00022 0.00083 0.00063 1.89601 A26 1.93936 0.00040 -0.00330 0.00108 -0.00219 1.93716 A27 1.93324 -0.00018 0.00303 -0.00101 0.00203 1.93527 A28 1.93957 -0.00084 -0.00130 -0.00310 -0.00440 1.93517 A29 1.89178 0.00031 -0.00251 0.00129 -0.00123 1.89055 A30 1.91962 0.00088 0.00133 0.00199 0.00332 1.92293 A31 1.89568 -0.00003 0.00063 0.00097 0.00159 1.89727 A32 1.88250 -0.00014 -0.00133 -0.00003 -0.00136 1.88113 A33 1.91866 -0.00006 0.00015 -0.00053 -0.00038 1.91829 A34 1.93903 0.00003 0.00025 0.00037 0.00062 1.93965 A35 1.93145 0.00014 0.00008 0.00098 0.00106 1.93251 A36 1.89759 -0.00003 -0.00024 -0.00034 -0.00058 1.89702 A37 1.88843 -0.00002 0.00007 -0.00005 0.00002 1.88845 A38 1.88746 -0.00007 -0.00033 -0.00046 -0.00079 1.88667 A39 1.97982 0.00008 -0.00050 -0.00029 -0.00079 1.97903 A40 2.12492 0.00029 0.00384 0.00250 0.00634 2.13127 A41 2.17780 -0.00037 -0.00305 -0.00192 -0.00497 2.17284 A42 1.93213 0.00026 -0.00129 0.00037 -0.00093 1.93121 A43 2.10598 0.00001 0.00264 0.00113 0.00375 2.10973 A44 2.24360 -0.00027 -0.00147 -0.00192 -0.00341 2.24019 A45 1.99008 -0.00015 0.00179 0.00003 0.00183 1.99191 A46 2.07830 0.00038 -0.00165 -0.00137 -0.00302 2.07528 A47 2.21421 -0.00023 -0.00004 0.00107 0.00102 2.21522 A48 2.11821 -0.00027 0.00054 -0.00012 0.00043 2.11864 A49 2.09051 0.00016 -0.00362 -0.00252 -0.00613 2.08438 A50 2.07439 0.00011 0.00311 0.00258 0.00568 2.08007 A51 2.10985 0.00003 -0.00153 -0.00107 -0.00261 2.10725 A52 2.09287 -0.00022 -0.00166 -0.00195 -0.00361 2.08926 A53 2.08024 0.00020 0.00325 0.00291 0.00616 2.08640 A54 2.09377 -0.00008 -0.00039 -0.00069 -0.00108 2.09269 A55 2.10290 0.00011 0.00063 0.00076 0.00139 2.10429 A56 2.08649 -0.00003 -0.00024 -0.00009 -0.00033 2.08615 A57 2.09611 -0.00015 -0.00067 -0.00006 -0.00073 2.09538 A58 2.10159 -0.00001 -0.00030 -0.00114 -0.00144 2.10015 A59 2.08549 0.00016 0.00096 0.00120 0.00217 2.08765 A60 2.09769 0.00002 0.00022 0.00026 0.00047 2.09816 A61 2.08727 -0.00011 -0.00049 -0.00035 -0.00083 2.08644 A62 2.09821 0.00009 0.00027 0.00008 0.00036 2.09857 A63 2.10518 -0.00022 -0.00237 -0.00229 -0.00464 2.10054 A64 2.08591 0.00007 0.00081 0.00195 0.00280 2.08871 A65 2.09180 0.00015 0.00171 0.00020 0.00195 2.09375 A66 2.10283 0.00015 0.00176 -0.00082 0.00094 2.10377 A67 2.13499 0.00010 -0.00083 0.00149 0.00067 2.13565 A68 2.04421 -0.00024 -0.00109 -0.00052 -0.00161 2.04260 A69 2.09346 0.00002 0.00036 0.00021 0.00057 2.09403 A70 2.08552 0.00001 0.00031 -0.00041 -0.00010 2.08542 A71 2.10412 -0.00003 -0.00064 0.00020 -0.00044 2.10367 A72 2.07304 -0.00006 0.00001 -0.00019 -0.00018 2.07286 A73 2.07497 -0.00004 -0.00022 0.00002 -0.00021 2.07476 A74 2.13518 0.00009 0.00021 0.00017 0.00038 2.13556 A75 2.06482 -0.00002 -0.00018 -0.00016 -0.00033 2.06448 A76 2.09587 0.00004 0.00004 -0.00001 0.00003 2.09590 A77 2.12250 -0.00002 0.00013 0.00017 0.00030 2.12280 A78 2.08048 0.00000 0.00023 0.00004 0.00027 2.08075 A79 2.12238 0.00000 -0.00021 0.00008 -0.00013 2.12225 A80 2.08033 -0.00000 -0.00002 -0.00012 -0.00014 2.08019 A81 2.08130 0.00001 -0.00033 0.00017 -0.00015 2.08115 A82 2.05358 -0.00016 -0.00017 -0.00039 -0.00056 2.05303 A83 2.14823 0.00015 0.00044 0.00027 0.00071 2.14895 A84 3.13379 0.00043 0.01696 -0.00927 0.00770 3.14148 A85 3.14264 -0.00010 0.00285 -0.00712 -0.00427 3.13837 D1 0.00358 -0.00012 -0.00389 0.00186 -0.00204 0.00154 D2 3.10867 0.00011 0.01436 0.01011 0.02447 3.13314 D3 0.00654 0.00012 0.00427 -0.00152 0.00275 0.00928 D4 3.09458 0.00009 0.00209 -0.00918 -0.00712 3.08746 D5 1.04973 -0.00033 -0.01005 -0.01870 -0.02875 1.02098 D6 -1.07862 0.00017 -0.00946 -0.02156 -0.03104 -1.10966 D7 3.09973 -0.00000 -0.01059 -0.01870 -0.02927 3.07046 D8 0.01191 0.00017 -0.00250 0.01038 0.00789 0.01980 D9 3.05569 -0.00004 -0.00305 0.00082 -0.00226 3.05343 D10 -0.01750 -0.00004 -0.00060 -0.00372 -0.00432 -0.02181 D11 3.13184 -0.00009 0.00315 -0.00573 -0.00258 3.12925 D12 -3.04780 0.00018 -0.00018 0.00680 0.00660 -3.04120 D13 0.10153 0.00012 0.00356 0.00479 0.00834 0.10987 D14 -1.57592 0.00009 -0.00232 0.00738 0.00507 -1.57085 D15 2.56603 0.00017 -0.00177 0.00900 0.00723 2.57326 D16 0.52241 0.00017 -0.00183 0.01029 0.00846 0.53088 D17 1.44483 -0.00016 -0.00287 -0.00421 -0.00708 1.43775 D18 -0.69641 -0.00009 -0.00232 -0.00259 -0.00492 -0.70132 D19 -2.74003 -0.00009 -0.00238 -0.00131 -0.00369 -2.74371 D20 -0.00308 -0.00027 0.00495 -0.01433 -0.00939 -0.01246 D21 3.12831 -0.00006 0.00251 -0.00228 0.00023 3.12854 D22 -0.00690 0.00025 -0.00533 0.01233 0.00700 0.00010 D23 -3.13809 0.00004 -0.00284 0.00005 -0.00280 -3.14088 D24 0.01428 -0.00012 0.00332 -0.00462 -0.00131 0.01298 D25 -3.13544 -0.00006 -0.00061 -0.00252 -0.00314 -3.13858 D26 -0.01276 0.00009 0.00237 -0.00166 0.00072 -0.01204 D27 -3.11655 -0.00017 -0.01651 -0.01031 -0.02681 3.13983 D28 0.01818 -0.00000 0.00106 0.00046 0.00152 0.01970 D29 -3.08881 0.00001 -0.00209 0.00837 0.00627 -3.08255 D30 0.76859 0.00025 -0.03227 -0.01103 -0.04330 0.72529 D31 2.89835 -0.00032 -0.02645 -0.01225 -0.03870 2.85965 D32 -1.25640 0.00005 -0.03270 -0.00837 -0.04107 -1.29747 D33 2.90003 0.00011 -0.03350 -0.01489 -0.04839 2.85164 D34 -1.25339 -0.00046 -0.02768 -0.01611 -0.04379 -1.29719 D35 0.87504 -0.00009 -0.03393 -0.01223 -0.04616 0.82888 D36 -1.28733 0.00025 -0.03413 -0.01199 -0.04612 -1.33344 D37 0.84243 -0.00031 -0.02831 -0.01321 -0.04152 0.80091 D38 2.97087 0.00006 -0.03456 -0.00933 -0.04389 2.92698 D39 -1.04721 0.00014 -0.02331 0.01100 -0.01230 -1.05951 D40 1.09215 0.00056 -0.02039 0.01068 -0.00971 1.08244 D41 -3.12531 0.00009 -0.02431 0.00962 -0.01469 -3.14000 D42 3.10873 0.00021 -0.02346 0.00893 -0.01454 3.09420 D43 -1.03509 0.00063 -0.02054 0.00861 -0.01195 -1.04704 D44 1.03063 0.00016 -0.02446 0.00755 -0.01693 1.01371 D45 1.00653 -0.00001 -0.01889 0.00505 -0.01383 0.99270 D46 -3.13729 0.00041 -0.01597 0.00472 -0.01124 3.13465 D47 -1.07157 -0.00006 -0.01989 0.00367 -0.01622 -1.08779 D48 -0.07023 -0.00011 0.01405 0.00235 0.01640 -0.05383 D49 3.12468 -0.00009 0.01747 -0.00106 0.01641 3.14109 D50 1.99747 0.00037 0.01228 0.00310 0.01538 2.01285 D51 -1.09081 0.00039 0.01570 -0.00031 0.01539 -1.07542 D52 -2.16667 0.00028 0.00598 0.00832 0.01429 -2.15238 D53 1.02824 0.00030 0.00940 0.00491 0.01430 1.04254 D54 0.99827 -0.00028 -0.00070 -0.00771 -0.00841 0.98986 D55 3.09950 -0.00033 -0.00074 -0.00825 -0.00899 3.09052 D56 -1.08670 -0.00030 -0.00093 -0.00793 -0.00886 -1.09557 D57 -1.15266 0.00030 -0.00206 -0.00446 -0.00651 -1.15917 D58 0.94857 0.00024 -0.00209 -0.00500 -0.00709 0.94149 D59 3.04555 0.00027 -0.00229 -0.00468 -0.00696 3.03859 D60 3.07402 -0.00002 -0.00158 -0.00613 -0.00772 3.06630 D61 -1.10793 -0.00008 -0.00162 -0.00667 -0.00829 -1.11622 D62 0.98904 -0.00005 -0.00181 -0.00635 -0.00816 0.98088 D63 2.74503 0.00026 -0.01376 0.07942 0.06567 2.81070 D64 -0.43734 0.00054 0.00662 0.08869 0.09532 -0.34203 D65 -1.39094 0.00007 -0.00986 0.07740 0.06754 -1.32340 D66 1.70987 0.00035 0.01052 0.08667 0.09719 1.80706 D67 0.67372 0.00046 -0.00914 0.07967 0.07052 0.74424 D68 -2.50866 0.00073 0.01124 0.08893 0.10017 -2.40849 D69 -0.01512 -0.00009 -0.00398 0.00096 -0.00302 -0.01813 D70 3.08867 -0.00010 -0.00056 -0.00774 -0.00831 3.08037 D71 -3.09781 -0.00007 -0.00176 0.00926 0.00749 -3.09032 D72 0.00598 -0.00008 0.00166 0.00056 0.00220 0.00818 D73 -2.84807 0.00018 0.00470 0.08262 0.08733 -2.76074 D74 0.30708 0.00025 0.00113 0.08786 0.08898 0.39607 D75 0.33303 0.00020 0.00107 0.09168 0.09275 0.42578 D76 -2.79500 0.00027 -0.00250 0.09692 0.09440 -2.70060 D77 -3.12603 0.00006 -0.00112 0.00570 0.00459 -3.12144 D78 0.03828 0.00005 -0.00408 0.01151 0.00743 0.04571 D79 0.00211 -0.00001 0.00240 0.00047 0.00286 0.00497 D80 -3.11676 -0.00001 -0.00056 0.00628 0.00570 -3.11106 D81 3.12686 -0.00007 0.00301 -0.00560 -0.00259 3.12427 D82 0.01175 -0.00003 -0.00860 0.00015 -0.00846 0.00329 D83 -0.00151 -0.00000 -0.00047 -0.00047 -0.00093 -0.00244 D84 -3.11662 0.00004 -0.01208 0.00528 -0.00681 -3.12343 D85 -0.00231 0.00001 -0.00177 -0.00013 -0.00190 -0.00421 D86 -3.13528 0.00001 -0.00169 0.00208 0.00039 -3.13489 D87 3.11672 0.00001 0.00112 -0.00597 -0.00485 3.11187 D88 -0.01625 0.00001 0.00120 -0.00375 -0.00256 -0.01881 D89 -3.13860 -0.00002 0.00035 -0.00086 -0.00051 -3.13911 D90 0.00188 -0.00001 -0.00078 -0.00019 -0.00097 0.00090 D91 -0.00555 -0.00002 0.00028 -0.00305 -0.00277 -0.00832 D92 3.13493 -0.00001 -0.00084 -0.00238 -0.00323 3.13170 D93 3.13919 0.00001 0.00156 0.00085 0.00242 -3.14158 D94 -0.00743 -0.00002 0.00318 -0.00120 0.00198 -0.00545 D95 -0.00128 -0.00001 0.00269 0.00019 0.00288 0.00159 D96 3.13528 -0.00004 0.00431 -0.00187 0.00244 3.13772 D97 0.00112 0.00001 -0.00207 0.00014 -0.00192 -0.00080 D98 3.11614 -0.00004 0.00958 -0.00559 0.00398 3.12013 D99 -3.13542 0.00004 -0.00369 0.00221 -0.00148 -3.13689 D100 -0.02039 -0.00000 0.00796 -0.00353 0.00443 -0.01597 D101 -3.09237 -0.00002 -0.00184 -0.00188 -0.00372 -3.09609 D102 0.03430 0.00002 0.00061 -0.00133 -0.00072 0.03358 D103 -0.00140 -0.00003 -0.00508 0.00142 -0.00366 -0.00506 D104 3.12527 0.00002 -0.00264 0.00197 -0.00066 3.12461 D105 -0.03892 0.00005 0.00547 -0.00256 0.00290 -0.03602 D106 3.08986 0.00002 0.00096 0.00244 0.00340 3.09326 D107 -3.12889 0.00005 0.00869 -0.00585 0.00284 -3.12606 D108 -0.00011 0.00003 0.00418 -0.00085 0.00334 0.00323 D109 3.14133 0.00000 0.00155 -0.00065 0.00090 -3.14095 D110 0.00259 0.00000 0.00252 -0.00087 0.00164 0.00423 D111 0.01482 -0.00004 -0.00093 -0.00120 -0.00213 0.01269 D112 -3.12392 -0.00004 0.00004 -0.00142 -0.00139 -3.12531 D113 -3.14089 0.00002 0.00226 -0.00056 0.00170 -3.13919 D114 -0.00098 0.00001 0.00008 0.00066 0.00074 -0.00023 D115 -0.00214 0.00002 0.00129 -0.00034 0.00095 -0.00119 D116 3.13777 0.00000 -0.00089 0.00088 -0.00000 3.13776 D117 0.00058 -0.00002 -0.00228 0.00093 -0.00135 -0.00077 D118 3.14074 -0.00003 -0.00302 0.00157 -0.00145 3.13929 D119 -3.13930 -0.00000 -0.00006 -0.00032 -0.00038 -3.13968 D120 0.00086 -0.00001 -0.00080 0.00033 -0.00048 0.00038 D121 3.12949 -0.00003 -0.00493 0.00460 -0.00034 3.12916 D122 0.00052 -0.00001 -0.00049 -0.00034 -0.00083 -0.00031 D123 -0.01070 -0.00002 -0.00421 0.00397 -0.00024 -0.01094 D124 -3.13967 0.00000 0.00023 -0.00097 -0.00074 -3.14041 Item Value Threshold Converged? Maximum Force 0.001657 0.000002 NO RMS Force 0.000258 0.000001 NO Maximum Displacement 0.705848 0.000006 NO RMS Displacement 0.131346 0.000004 NO Predicted change in Energy=-2.055417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.156699 7.354922 6.451997 2 9 0 -1.951177 11.062892 3.098983 3 9 0 2.043184 9.510982 -0.233401 4 8 0 0.876524 8.097514 4.179489 5 7 0 1.456038 10.556919 5.220072 6 7 0 2.297751 9.924665 6.079635 7 7 0 3.439260 11.387763 4.762573 8 7 0 -0.593271 7.460609 6.437665 9 7 0 3.987560 5.554229 12.209833 10 6 0 3.464416 10.470602 5.763074 11 6 0 2.158893 11.406243 4.440439 12 6 0 0.068208 10.170874 5.155245 13 6 0 -0.157823 9.047248 4.102834 14 6 0 -1.545266 8.367535 4.328216 15 6 0 -1.812334 7.304263 3.259023 16 6 0 -1.625846 7.755874 5.699351 17 6 0 -2.303830 6.768442 7.822818 18 6 0 -0.949581 6.913608 7.649109 19 6 0 3.146719 5.779756 11.430107 20 6 0 0.099187 6.599193 8.618562 21 6 0 -0.107905 5.661815 9.639810 22 6 0 0.886410 5.391815 10.564877 23 6 0 2.119609 6.057439 10.481216 24 6 0 2.334022 6.993903 9.458735 25 6 0 1.334251 7.261939 8.537895 26 6 0 -0.069795 9.659255 2.711060 27 6 0 0.950963 9.285507 1.835098 28 6 0 1.052117 9.889724 0.590370 29 6 0 0.169360 10.873134 0.168499 30 6 0 -0.850339 11.257948 1.032277 31 6 0 -0.950071 10.651113 2.273583 32 1 0 4.371542 10.191377 6.280858 33 1 0 1.694145 12.010507 3.671615 34 1 0 0.865277 7.751677 5.087630 35 1 0 -2.322240 9.138662 4.259250 36 1 0 -2.833658 6.408649 8.693730 37 1 0 -1.050403 5.122881 9.693312 38 1 0 0.725357 4.661069 11.350663 39 1 0 3.286292 7.510357 9.397290 40 1 0 1.497750 8.003535 7.758656 41 1 0 1.665299 8.531531 2.140065 42 1 0 0.284823 11.323165 -0.810816 43 1 0 -1.568569 12.022577 0.758325 44 1 0 -0.540230 11.045682 4.920423 45 1 0 -0.200009 9.819750 6.152293 46 1 0 -1.007120 6.565948 3.259283 47 1 0 -2.758880 6.790139 3.442489 48 1 0 -1.859273 7.757778 2.265846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.142473 0.000000 3 F 8.739675 5.428455 0.000000 4 O 4.688563 4.237552 4.778345 0.000000 5 N 5.748719 4.045262 5.583825 2.732641 0.000000 6 N 6.040964 5.313495 6.331695 2.994816 1.359071 7 N 7.913572 5.650653 5.516439 4.211098 2.198357 8 N 2.565646 5.095797 7.460432 2.768629 3.907600 9 N 9.350700 12.191043 13.201157 8.979603 8.960595 10 C 7.349914 6.064390 6.236865 3.851814 2.082278 11 C 6.979619 4.337058 5.044818 3.558125 1.350253 12 C 4.473385 3.016923 5.776980 2.429876 1.441980 13 C 4.168428 2.878655 4.884917 1.406323 2.476263 14 C 2.851763 2.990104 5.915470 2.441330 3.820554 15 C 3.464818 3.764596 5.650810 2.950671 5.010763 16 C 1.752355 4.219493 7.193034 2.947635 4.192085 17 C 1.717700 6.393847 9.556188 5.015469 5.938304 18 C 2.549353 6.238862 8.822526 4.095675 4.996093 19 C 8.185096 11.104400 12.295416 7.943378 8.015250 20 C 3.983205 7.388799 9.519185 4.749167 5.390211 21 C 4.724818 8.680536 10.813120 6.059442 6.778056 22 C 6.092315 9.795539 11.615010 6.934990 7.454510 23 C 6.764429 9.804245 11.257701 6.739357 6.954516 24 C 6.270473 8.681362 10.017873 5.586833 5.606444 25 C 4.952600 7.404258 9.082754 4.461323 4.677572 26 C 5.369687 2.379134 3.627191 2.343253 3.070686 27 C 6.474242 3.630278 2.349994 2.629266 3.650979 28 C 7.648400 4.085246 1.343227 4.015548 4.694939 29 C 7.932391 3.622212 2.351213 4.928710 5.222445 30 C 7.065852 2.349716 3.609198 4.782817 4.832023 31 C 5.761357 1.361272 4.067486 3.672845 3.805264 32 H 8.046686 7.131664 6.951241 4.584230 3.123947 33 H 7.275691 3.809758 4.649582 4.029635 2.137132 34 H 4.265583 4.780301 5.726779 0.971829 2.869831 35 H 2.947234 2.277404 6.275306 3.364883 4.148496 36 H 2.454619 7.330890 10.634930 6.082441 6.904777 37 H 4.463699 8.920779 11.285625 6.554672 7.471338 38 H 6.806183 10.781345 12.627307 7.953474 8.536926 39 H 7.085975 8.928620 9.914537 5.777300 5.484571 40 H 4.877699 6.554945 8.151249 3.633894 3.600822 41 H 6.574864 4.517323 2.595277 2.229302 3.692213 42 H 8.963229 4.511537 2.590222 5.971438 6.191162 43 H 7.531737 2.558528 4.509589 5.752301 5.586018 44 H 4.776331 2.304064 5.965839 3.353784 2.076961 45 H 3.860986 3.732920 6.775274 2.831426 2.038369 46 H 3.928943 4.597765 5.493307 2.596264 5.083276 47 H 3.087779 4.361972 6.631363 3.933008 5.925704 48 H 4.401076 3.409743 4.954708 3.355895 5.249184 6 7 8 9 10 6 N 0.000000 7 N 2.275599 0.000000 8 N 3.815464 5.872800 0.000000 9 N 7.715924 9.475886 7.611584 0.000000 10 C 1.326410 1.357505 5.097053 8.124352 0.000000 11 C 2.213891 1.320398 5.208776 9.897149 2.080667 12 C 2.426103 3.605413 3.070455 9.297416 3.463166 13 C 3.272224 4.341920 2.856305 9.752375 4.231187 14 C 4.501211 5.844308 2.485676 10.032285 5.619485 15 C 5.631621 6.820182 3.407980 10.808255 6.643799 16 C 4.499209 6.302656 1.303266 8.873778 5.769279 17 C 5.845937 7.980370 2.307327 7.765423 7.156898 18 C 4.698391 6.900150 1.376140 6.857366 5.974337 19 C 6.821186 8.717301 6.460438 1.168695 7.363439 20 C 4.726373 6.996795 2.444963 5.395241 5.870808 21 C 6.052596 8.316026 3.704723 4.836261 7.135474 22 C 6.531157 8.725546 4.848014 3.514170 7.449664 23 C 5.861833 7.928222 5.067436 2.594335 6.598892 24 C 4.473143 6.525450 4.232461 3.517866 5.198378 25 C 3.749865 5.975495 2.857582 4.841430 4.746868 26 C 4.125896 4.417003 4.358401 11.114857 4.739591 27 C 4.498718 4.379637 5.186380 11.435842 4.811538 28 C 5.628931 5.034864 6.542077 12.744617 5.737027 29 C 6.353831 5.662386 7.178397 13.706317 6.505282 30 C 6.096223 5.686178 6.610907 13.448993 6.451160 31 C 5.055898 5.099407 5.257966 12.210139 5.629993 32 H 2.100532 2.146084 5.668425 7.536798 1.081177 33 H 3.242474 2.150215 5.795246 10.947348 3.143146 34 H 2.785307 4.466786 2.008650 8.081039 3.821558 35 H 5.027516 6.205374 3.248183 10.764455 6.125434 36 H 6.747386 8.921607 3.348997 7.721530 8.046983 37 H 6.879384 9.149754 4.034002 5.648009 8.026735 38 H 7.613252 9.798807 5.806355 3.489681 8.513182 39 H 4.220537 6.044690 4.879843 3.496942 4.690662 40 H 2.673921 4.919245 2.532222 5.657847 3.733168 41 H 4.226232 4.264100 4.971658 10.754415 4.485868 42 H 7.313412 6.404476 8.260198 14.714896 7.352054 43 H 6.904058 6.443241 7.349671 14.277504 7.265472 44 H 3.264136 3.997283 3.893275 10.187857 4.132549 45 H 2.501018 4.199317 2.408659 8.510240 3.742073 46 H 5.491588 6.729047 3.327732 10.299647 6.442819 47 H 6.507634 7.829285 3.756391 11.131408 7.593440 48 H 6.043280 6.890928 4.369799 11.744103 6.923271 11 12 13 14 15 11 C 0.000000 12 C 2.531412 0.000000 13 C 3.323553 1.556019 0.000000 14 C 4.792403 2.557207 1.561347 0.000000 15 C 5.830320 3.917851 2.547042 1.531355 0.000000 16 C 5.406875 2.999683 2.524205 1.503541 2.488761 17 C 7.270872 4.931435 4.861748 3.917240 4.621352 18 C 6.335767 4.226705 4.213712 3.673837 4.491081 19 C 9.027104 8.254274 8.676718 8.896527 9.678995 20 C 6.693790 4.975181 5.143037 4.923244 5.733732 21 C 8.072811 6.361914 6.490128 6.131881 6.805671 22 C 8.677631 7.264501 7.497374 7.325565 8.019736 23 C 8.068595 7.035237 7.403339 7.525109 8.317140 24 C 6.684513 5.809225 6.253895 6.577079 7.464920 25 C 5.885952 4.637574 5.008332 5.218751 6.145671 26 C 3.318097 2.500968 1.522936 2.541800 2.980385 27 C 3.569933 3.547747 2.535508 3.645472 3.686286 28 C 4.283436 4.678163 3.809347 4.799474 4.691631 29 C 4.742565 5.036967 4.349701 5.149874 5.120087 30 C 4.548960 4.361688 3.846438 4.438538 4.638476 31 C 3.864084 3.093784 2.558554 3.128978 3.593884 32 H 3.123916 4.448158 5.154412 6.492135 7.463728 33 H 1.082690 2.868637 3.520886 4.918958 5.883398 34 H 3.930414 2.548021 1.922255 2.601290 3.273161 35 H 5.025466 2.753636 2.171986 1.096851 2.150693 36 H 8.245726 5.924191 5.932843 4.955291 5.601898 37 H 8.796186 6.879504 6.888454 6.289430 6.836595 38 H 9.762356 8.317031 8.517606 8.258837 8.882623 39 H 6.404633 5.952257 6.500403 7.055085 7.982280 40 H 4.798551 3.676778 4.146721 4.600039 5.629594 41 H 3.714744 3.785427 2.728039 3.888782 3.853854 42 H 5.576264 6.080179 5.433202 6.204403 6.092063 43 H 5.275587 5.043883 4.693456 5.109207 5.345597 44 H 2.765078 1.091158 2.192813 2.921177 4.286808 45 H 3.318407 1.090565 2.190621 2.691820 4.159119 46 H 5.903153 4.212659 2.754947 2.162853 1.092465 47 H 6.818270 4.728142 3.506579 2.178428 1.092672 48 H 5.846863 4.229284 2.816414 2.173424 1.092831 16 17 18 19 20 16 C 0.000000 17 C 2.437990 0.000000 18 C 2.228969 1.373040 0.000000 19 C 7.715179 6.610485 5.688694 0.000000 20 C 3.582658 2.536995 1.462399 4.226549 0.000000 21 C 4.713432 3.057478 2.497658 3.716403 1.401610 22 C 5.964356 4.426242 3.766752 2.451146 2.421905 23 C 6.307088 5.209551 4.263073 1.425642 2.800908 24 C 5.513087 4.923081 3.750100 2.453759 2.419954 25 C 4.130796 3.740388 2.475311 3.721129 1.403967 26 C 3.869630 6.283135 5.718123 10.070663 6.655157 27 C 4.890008 7.265129 6.560541 10.448725 7.345556 28 C 6.150325 8.562306 7.917693 11.780454 8.728547 29 C 6.597757 9.030712 8.537529 12.713418 9.469692 30 C 5.886214 8.269205 7.916161 12.413780 8.953062 31 C 4.535964 6.906650 6.547154 11.151491 7.601168 32 H 6.499114 7.658636 6.397673 6.890381 6.051583 33 H 5.765064 7.790734 6.984850 10.056164 7.503232 34 H 2.565134 4.300144 3.249191 7.022853 3.792438 35 H 2.114464 4.279871 4.280911 9.623562 5.596053 36 H 3.498589 1.081044 2.212682 6.606677 2.939989 37 H 4.818247 2.788852 2.719491 4.589529 2.157809 38 H 6.858812 5.105163 4.645520 2.668476 3.407755 39 H 6.153384 5.854816 4.621133 2.673351 3.405037 40 H 3.749523 3.997697 2.681300 4.598244 2.160461 41 H 4.909359 7.152353 6.309108 9.801620 6.939565 42 H 7.665409 10.098825 9.619682 13.738997 10.548153 43 H 6.528536 8.834796 8.600443 13.232298 9.694217 44 H 3.550793 5.461590 4.968635 9.148746 5.818621 45 H 2.549068 4.065365 3.353800 7.441604 4.067430 46 H 2.784363 4.748506 4.403947 9.199719 5.472375 47 H 2.703671 4.403955 4.580879 9.984939 5.915804 48 H 3.441431 5.661833 5.524462 10.628085 6.747954 21 22 23 24 25 21 C 0.000000 22 C 1.384670 0.000000 23 C 2.413773 1.403865 0.000000 24 C 2.787517 2.426070 1.402998 0.000000 25 C 2.419592 2.794026 2.417458 1.385400 0.000000 26 C 7.999285 8.989316 8.839791 7.642877 6.455267 27 C 8.669826 9.558978 9.302770 8.079861 7.012078 28 C 10.055508 10.943009 10.660900 9.416845 8.375441 29 C 10.813901 11.774706 11.547577 10.297703 9.189369 30 C 10.293568 11.326883 11.186972 9.966315 8.779227 31 C 8.936646 9.988916 9.893939 8.705566 7.479722 32 H 7.201731 7.316745 6.309013 4.947144 4.785494 33 H 8.897900 9.590442 9.054872 7.685475 6.808752 34 H 5.102641 5.964027 5.790903 4.673114 3.516263 35 H 6.778065 8.005949 8.242380 7.301741 5.932859 36 H 2.980362 4.286496 5.277624 5.256679 4.257212 37 H 1.087021 2.140840 3.397524 3.874284 3.405456 38 H 2.150078 1.085075 2.156323 3.407244 3.879039 39 H 3.872531 3.407479 2.155693 1.085043 2.147263 40 H 3.405953 3.881970 3.403870 2.146853 1.088077 41 H 8.223485 9.024519 8.712195 7.508291 6.530979 42 H 11.892043 12.843255 12.593820 11.331611 10.246621 43 H 11.021507 12.089764 11.988334 10.780303 9.571403 44 H 7.172555 8.115502 7.929674 6.728634 5.560260 45 H 5.427677 6.344904 6.186695 5.033815 3.819352 46 H 6.506702 7.637783 7.886148 7.055464 5.816370 47 H 6.834294 8.122306 8.595359 7.885074 6.552822 48 H 7.863567 9.055963 9.285201 8.360914 7.055710 26 27 28 29 30 26 C 0.000000 27 C 1.396046 0.000000 28 C 2.410214 1.387320 0.000000 29 C 2.827599 2.430846 1.387203 0.000000 30 C 2.446095 2.789217 2.384672 1.390676 0.000000 31 C 1.396444 2.381402 2.724275 2.394534 1.385292 32 H 5.722943 5.682054 6.594788 7.448762 7.480188 33 H 3.092336 3.369087 3.795260 3.986278 3.742573 34 H 3.187680 3.597075 4.983122 5.867338 5.628780 35 H 2.782341 4.075774 5.040939 5.094184 4.131733 36 H 7.348314 8.345089 9.637509 10.081136 9.281547 37 H 8.384040 9.115067 10.488419 11.192644 10.615677 38 H 10.012836 10.582170 11.967854 12.803894 12.347904 39 H 7.783750 8.111207 9.392272 10.305054 10.056322 40 H 5.538667 6.085308 7.425673 8.222512 7.832554 41 H 2.146706 1.082479 2.149938 3.407053 3.871560 42 H 3.911261 3.405385 2.146349 1.083936 2.165603 43 H 3.412447 3.872859 3.383086 2.165528 1.084234 44 H 2.650430 3.852416 4.756172 4.807710 3.906265 45 H 3.447433 4.499814 5.701553 6.087022 5.357789 46 H 3.278365 3.641208 4.734030 5.430369 5.196056 47 H 3.999749 4.751158 5.680291 5.997036 5.423372 48 H 2.648785 3.227527 3.978518 4.268449 3.845885 31 32 33 34 35 31 C 0.000000 32 H 6.677512 0.000000 33 H 3.285472 4.157624 0.000000 34 H 4.429569 4.435067 4.563963 0.000000 35 H 2.848374 7.071196 4.972340 3.573543 0.000000 36 H 7.922417 8.487984 8.780857 5.337583 5.232507 37 H 9.253313 8.168964 9.551584 5.638501 6.875543 38 H 11.003685 8.341576 10.673358 6.985486 8.923275 39 H 8.863314 4.251798 7.454505 4.949012 7.778590 40 H 6.564109 3.902463 5.726980 2.756416 5.303459 41 H 3.369067 5.217758 3.801284 3.152198 4.556317 42 H 3.389709 8.262811 4.748770 6.919835 6.105276 43 H 2.135289 8.314841 4.374096 6.550350 4.597985 44 H 2.707290 5.167796 2.735478 3.585231 2.692478 45 H 4.037097 4.588432 3.813266 2.558372 2.924270 46 H 4.202789 7.155672 6.091804 2.873095 3.057504 47 H 4.421001 8.394502 6.865433 4.094576 2.524542 48 H 3.032837 7.801652 5.717401 3.922458 2.468773 36 37 38 39 40 36 H 0.000000 37 H 2.415028 0.000000 38 H 4.772831 2.472531 0.000000 39 H 6.257999 4.959293 4.300291 0.000000 40 H 4.709471 4.305130 4.967010 2.475325 0.000000 41 H 8.227865 8.720405 10.034894 7.505847 5.645832 42 H 11.145124 12.270413 13.873686 11.302732 9.269680 43 H 9.802413 11.300809 13.101586 10.888597 8.634793 44 H 6.403103 7.623668 9.149480 6.868998 4.632881 45 H 5.003061 5.943278 7.381826 5.293166 2.959970 46 H 5.735346 6.594015 8.491200 7.549862 5.346529 47 H 5.265611 6.691145 8.900116 8.516013 6.182274 48 H 6.639824 7.922386 9.940011 8.797474 6.442123 41 42 43 44 45 41 H 0.000000 42 H 4.290295 0.000000 43 H 4.955251 2.527141 0.000000 44 H 4.349219 5.796966 4.397144 0.000000 45 H 4.608346 7.140042 5.985006 1.770921 0.000000 46 H 3.501141 6.392647 6.028667 4.800562 4.428110 47 H 4.929717 6.921203 5.999998 5.021588 4.803061 48 H 3.610696 5.174455 4.532730 4.426847 4.702058 46 47 48 46 H 0.000000 47 H 1.775525 0.000000 48 H 1.770181 1.769210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2352548 0.0800320 0.0660004 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.1748225062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.1700327829 Hartrees. 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-54107.chk" B after Tr= 0.056959 -0.053966 0.061392 Rot= 0.999997 0.001901 0.000545 -0.001361 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27585445 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000431070 -0.000351634 -0.000353049 2 9 0.000179722 -0.000410701 -0.000124890 3 9 -0.000043170 -0.000002441 0.000094043 4 8 -0.001161180 -0.000618475 -0.000893533 5 7 -0.000228167 0.000774357 -0.000112174 6 7 0.000020368 0.000446865 0.000562846 7 7 0.000272886 -0.000068297 0.000455796 8 7 -0.000282922 0.000184359 0.000492455 9 7 -0.000210584 -0.000047711 -0.000190138 10 6 0.000388814 -0.000411067 -0.000784752 11 6 -0.000226670 -0.000148420 0.000013516 12 6 -0.000293085 -0.000498094 0.000372198 13 6 0.000932580 0.000237286 -0.000559754 14 6 -0.000258740 -0.001525723 -0.000253107 15 6 0.000056354 0.000849414 0.000004976 16 6 -0.000235515 0.000890278 0.000404521 17 6 -0.000201453 0.000470345 0.000061036 18 6 -0.000029251 -0.000678792 -0.000260426 19 6 0.000177968 0.000144762 0.000144468 20 6 0.000403707 0.000262716 0.000031150 21 6 0.000092900 -0.000007677 0.000390498 22 6 0.000007833 0.000042522 -0.000052479 23 6 -0.000187863 -0.000303924 0.000167876 24 6 -0.000142973 0.000171662 -0.000256539 25 6 0.000006095 -0.000396758 0.000229029 26 6 0.000230890 0.000518755 0.000176631 27 6 -0.000429645 -0.000168367 0.000063564 28 6 0.000092320 -0.000019316 0.000003202 29 6 0.000063095 0.000001774 -0.000127081 30 6 -0.000182570 0.000047406 0.000139614 31 6 0.000023741 -0.000004710 0.000229164 32 1 -0.000071870 0.000057889 0.000071039 33 1 0.000013962 -0.000055571 0.000089709 34 1 -0.000112412 0.000420786 0.000414115 35 1 0.000502517 0.000060667 -0.000046077 36 1 0.000021465 -0.000235407 -0.000244501 37 1 0.000074712 0.000132991 0.000088499 38 1 0.000027336 -0.000031670 -0.000022043 39 1 0.000067040 0.000085089 0.000064135 40 1 0.000375832 -0.000326530 -0.000232596 41 1 0.000089976 -0.000110272 0.000029844 42 1 -0.000041117 0.000012732 0.000028850 43 1 -0.000009165 -0.000000180 0.000039342 44 1 -0.000419843 0.000559400 -0.000241535 45 1 0.000110806 0.000341659 -0.000060124 46 1 0.000192585 -0.000117471 0.000049421 47 1 -0.000036958 -0.000138298 0.000021444 48 1 -0.000051425 -0.000036212 -0.000118184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525723 RMS 0.000337271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950509 RMS 0.000278925 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities 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 20 22 23 24 DE= -9.18D-05 DEPred=-2.06D-04 R= 4.47D-01 Trust test= 4.47D-01 RLast= 3.20D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00210 0.00379 0.00501 0.00730 0.00980 Eigenvalues --- 0.01186 0.01234 0.01323 0.01584 0.01676 Eigenvalues --- 0.01759 0.01814 0.01909 0.01995 0.02051 Eigenvalues --- 0.02060 0.02129 0.02132 0.02153 0.02170 Eigenvalues --- 0.02177 0.02189 0.02201 0.02217 0.02222 Eigenvalues --- 0.02231 0.02240 0.02249 0.02255 0.02283 Eigenvalues --- 0.02318 0.02416 0.02475 0.02738 0.02925 Eigenvalues --- 0.03162 0.03441 0.04430 0.04664 0.05110 Eigenvalues --- 0.05410 0.05571 0.05662 0.05692 0.06147 Eigenvalues --- 0.07364 0.08081 0.09219 0.09560 0.12505 Eigenvalues --- 0.14989 0.15850 0.15943 0.15986 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16002 0.16014 Eigenvalues --- 0.16017 0.16027 0.16107 0.16743 0.17987 Eigenvalues --- 0.19330 0.20081 0.20446 0.20586 0.22231 Eigenvalues --- 0.22441 0.22891 0.23279 0.23528 0.23670 Eigenvalues --- 0.23815 0.24035 0.24245 0.24773 0.25002 Eigenvalues --- 0.25196 0.25332 0.25650 0.26008 0.26365 Eigenvalues --- 0.27811 0.28866 0.29726 0.30232 0.30541 Eigenvalues --- 0.31504 0.33622 0.34235 0.34425 0.34522 Eigenvalues --- 0.34575 0.34627 0.34936 0.35259 0.35334 Eigenvalues --- 0.35396 0.35407 0.35492 0.35538 0.35576 Eigenvalues --- 0.35677 0.35887 0.35995 0.37247 0.37662 Eigenvalues --- 0.39349 0.41573 0.41655 0.42325 0.42766 Eigenvalues --- 0.43784 0.45083 0.45282 0.45667 0.46201 Eigenvalues --- 0.46500 0.46617 0.46802 0.47099 0.47674 Eigenvalues --- 0.47731 0.48263 0.48422 0.50408 0.51973 Eigenvalues --- 0.52662 0.53219 0.56526 0.57266 0.58483 Eigenvalues --- 0.61239 0.67370 1.22652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-2.81577837D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51087 0.37333 0.11580 Iteration 1 RMS(Cart)= 0.05777520 RMS(Int)= 0.00115716 Iteration 2 RMS(Cart)= 0.00207319 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31147 -0.00050 -0.00106 -0.00142 -0.00248 3.30899 R2 3.24598 -0.00017 -0.00129 -0.00019 -0.00148 3.24451 R3 2.57243 -0.00034 -0.00025 -0.00010 -0.00035 2.57208 R4 2.53833 -0.00008 -0.00015 0.00002 -0.00013 2.53820 R5 2.65756 -0.00083 0.00153 -0.00304 -0.00151 2.65605 R6 1.83649 0.00024 -0.00001 0.00015 0.00014 1.83663 R7 2.56827 0.00028 0.00036 0.00016 0.00052 2.56879 R8 2.55161 -0.00015 0.00063 -0.00046 0.00017 2.55178 R9 2.72495 0.00036 0.00060 -0.00009 0.00051 2.72546 R10 2.50655 0.00010 -0.00034 0.00027 -0.00007 2.50648 R11 2.56531 -0.00031 0.00050 -0.00058 -0.00007 2.56524 R12 2.49519 0.00040 -0.00017 0.00038 0.00021 2.49540 R13 2.46282 0.00059 0.00001 0.00091 0.00091 2.46373 R14 2.60053 0.00027 0.00072 0.00014 0.00086 2.60139 R15 2.20851 -0.00027 0.00005 -0.00023 -0.00018 2.20833 R16 2.04313 -0.00004 -0.00002 -0.00003 -0.00004 2.04308 R17 2.04599 -0.00010 -0.00011 -0.00003 -0.00014 2.04585 R18 2.94045 0.00088 -0.00251 0.00260 0.00009 2.94054 R19 2.06199 0.00073 0.00120 0.00061 0.00180 2.06379 R20 2.06087 -0.00019 0.00020 0.00003 0.00024 2.06111 R21 2.95052 -0.00025 0.00034 -0.00165 -0.00131 2.94920 R22 2.87793 -0.00056 -0.00133 -0.00092 -0.00226 2.87568 R23 2.89384 -0.00039 0.00025 -0.00169 -0.00144 2.89240 R24 2.84128 0.00041 -0.00024 -0.00006 -0.00030 2.84098 R25 2.07275 -0.00031 -0.00073 0.00000 -0.00073 2.07202 R26 2.06446 0.00022 -0.00014 0.00053 0.00038 2.06484 R27 2.06485 0.00010 0.00006 0.00012 0.00019 2.06504 R28 2.06515 0.00009 0.00015 0.00008 0.00022 2.06537 R29 2.59467 0.00013 0.00065 0.00019 0.00085 2.59552 R30 2.04288 -0.00013 -0.00018 -0.00034 -0.00052 2.04235 R31 2.76353 0.00076 -0.00042 0.00223 0.00181 2.76535 R32 2.69407 -0.00008 -0.00012 -0.00013 -0.00025 2.69382 R33 2.64866 0.00029 0.00086 0.00009 0.00096 2.64962 R34 2.65311 0.00002 -0.00061 0.00017 -0.00044 2.65268 R35 2.61665 -0.00020 -0.00061 -0.00012 -0.00073 2.61592 R36 2.05417 -0.00012 -0.00019 -0.00040 -0.00059 2.05359 R37 2.65292 -0.00028 0.00026 -0.00062 -0.00036 2.65256 R38 2.05050 0.00000 -0.00001 -0.00002 -0.00003 2.05046 R39 2.65128 0.00015 -0.00015 -0.00000 -0.00016 2.65112 R40 2.61803 -0.00011 -0.00008 -0.00019 -0.00028 2.61775 R41 2.05043 0.00009 -0.00001 0.00014 0.00013 2.05056 R42 2.05617 -0.00000 -0.00071 -0.00031 -0.00102 2.05515 R43 2.63814 -0.00032 -0.00020 -0.00038 -0.00058 2.63756 R44 2.63890 -0.00052 -0.00047 -0.00054 -0.00101 2.63789 R45 2.62166 -0.00001 -0.00010 0.00006 -0.00004 2.62162 R46 2.04559 0.00015 0.00006 0.00034 0.00041 2.04599 R47 2.62143 0.00017 0.00012 0.00025 0.00037 2.62181 R48 2.62800 0.00017 0.00012 0.00023 0.00036 2.62835 R49 2.04834 -0.00002 -0.00004 -0.00004 -0.00007 2.04827 R50 2.61782 -0.00014 0.00002 -0.00028 -0.00025 2.61757 R51 2.04890 -0.00001 -0.00003 0.00001 -0.00002 2.04889 A1 1.55793 0.00019 0.00037 -0.00040 -0.00004 1.55789 A2 1.85746 -0.00079 0.00180 -0.00490 -0.00309 1.85436 A3 1.91285 -0.00022 0.00024 -0.00030 -0.00005 1.91280 A4 2.09435 -0.00013 -0.00129 0.00089 -0.00040 2.09395 A5 2.26976 0.00034 0.00158 -0.00150 0.00008 2.26984 A6 1.77452 0.00017 -0.00028 0.00034 0.00006 1.77459 A7 1.77954 0.00005 0.00001 0.00022 0.00023 1.77977 A8 1.96451 0.00017 -0.00031 -0.00032 -0.00065 1.96386 A9 2.02381 -0.00007 0.00034 -0.00037 -0.00001 2.02379 A10 2.11458 -0.00001 -0.00025 0.00001 -0.00024 2.11434 A11 2.14480 0.00008 -0.00013 0.00036 0.00023 2.14503 A12 1.93380 0.00007 -0.00027 0.00011 -0.00016 1.93364 A13 2.13842 -0.00006 0.00060 -0.00038 0.00021 2.13863 A14 2.21092 -0.00001 -0.00033 0.00030 -0.00003 2.21089 A15 1.94286 0.00014 0.00290 -0.00213 0.00077 1.94363 A16 1.90891 0.00005 0.00084 -0.00080 0.00005 1.90895 A17 1.85647 -0.00024 -0.00116 0.00058 -0.00058 1.85588 A18 1.93092 -0.00026 -0.00127 0.00033 -0.00094 1.92998 A19 1.92850 0.00034 -0.00202 0.00251 0.00049 1.92899 A20 1.89414 -0.00003 0.00070 -0.00047 0.00023 1.89437 A21 1.92193 0.00072 -0.00042 0.00477 0.00435 1.92628 A22 1.93020 -0.00077 -0.00001 -0.00449 -0.00450 1.92570 A23 1.85322 0.00024 0.00136 -0.00043 0.00092 1.85415 A24 1.92390 0.00025 -0.00078 -0.00053 -0.00130 1.92261 A25 1.89601 -0.00054 -0.00036 0.00118 0.00082 1.89683 A26 1.93716 0.00010 0.00025 -0.00034 -0.00008 1.93708 A27 1.93527 -0.00028 -0.00024 -0.00089 -0.00113 1.93414 A28 1.93517 0.00059 0.00183 -0.00107 0.00076 1.93593 A29 1.89055 -0.00038 -0.00002 -0.00174 -0.00176 1.88879 A30 1.92293 -0.00015 -0.00129 0.00215 0.00086 1.92379 A31 1.89727 0.00020 -0.00062 0.00173 0.00110 1.89837 A32 1.88113 0.00001 0.00034 -0.00018 0.00016 1.88129 A33 1.91829 -0.00014 0.00022 -0.00073 -0.00051 1.91778 A34 1.93965 0.00006 -0.00024 0.00023 -0.00001 1.93964 A35 1.93251 0.00015 -0.00050 0.00107 0.00057 1.93308 A36 1.89702 -0.00001 0.00022 -0.00079 -0.00057 1.89645 A37 1.88845 0.00000 0.00001 0.00019 0.00020 1.88865 A38 1.88667 -0.00006 0.00030 0.00001 0.00031 1.88698 A39 1.97903 -0.00017 0.00026 0.00069 0.00097 1.98001 A40 2.13127 -0.00078 -0.00215 -0.00187 -0.00398 2.12729 A41 2.17284 0.00095 0.00167 0.00119 0.00291 2.17575 A42 1.93121 0.00022 0.00013 0.00086 0.00099 1.93220 A43 2.10973 -0.00016 -0.00118 0.00000 -0.00120 2.10853 A44 2.24019 -0.00003 0.00130 -0.00034 0.00093 2.24112 A45 1.99191 -0.00040 -0.00045 -0.00080 -0.00124 1.99067 A46 2.07528 0.00067 0.00107 0.00236 0.00343 2.07871 A47 2.21522 -0.00027 -0.00051 -0.00157 -0.00208 2.21315 A48 2.11864 -0.00047 -0.00008 -0.00073 -0.00080 2.11784 A49 2.08438 0.00076 0.00210 0.00100 0.00311 2.08748 A50 2.08007 -0.00029 -0.00201 -0.00031 -0.00232 2.07775 A51 2.10725 0.00024 0.00089 0.00044 0.00134 2.10858 A52 2.08926 -0.00009 0.00135 -0.00041 0.00094 2.09020 A53 2.08640 -0.00014 -0.00221 0.00003 -0.00217 2.08422 A54 2.09269 -0.00005 0.00043 -0.00039 0.00004 2.09274 A55 2.10429 0.00003 -0.00052 0.00044 -0.00008 2.10420 A56 2.08615 0.00002 0.00010 -0.00005 0.00005 2.08621 A57 2.09538 -0.00001 0.00019 0.00028 0.00048 2.09586 A58 2.10015 0.00002 0.00063 -0.00061 0.00002 2.10017 A59 2.08765 -0.00001 -0.00082 0.00033 -0.00049 2.08716 A60 2.09816 0.00005 -0.00017 0.00003 -0.00015 2.09801 A61 2.08644 -0.00006 0.00028 -0.00064 -0.00035 2.08609 A62 2.09857 0.00001 -0.00011 0.00061 0.00050 2.09908 A63 2.10054 0.00006 0.00168 -0.00010 0.00159 2.10213 A64 2.08871 0.00019 -0.00117 0.00050 -0.00067 2.08805 A65 2.09375 -0.00024 -0.00053 -0.00038 -0.00090 2.09285 A66 2.10377 0.00025 -0.00002 0.00061 0.00058 2.10435 A67 2.13565 -0.00051 -0.00053 -0.00085 -0.00138 2.13427 A68 2.04260 0.00027 0.00052 0.00050 0.00101 2.04361 A69 2.09403 -0.00015 -0.00019 -0.00042 -0.00061 2.09341 A70 2.08542 0.00008 0.00012 0.00020 0.00032 2.08574 A71 2.10367 0.00007 0.00006 0.00023 0.00028 2.10396 A72 2.07286 -0.00006 0.00009 -0.00030 -0.00021 2.07265 A73 2.07476 0.00009 0.00005 0.00022 0.00027 2.07503 A74 2.13556 -0.00002 -0.00013 0.00008 -0.00006 2.13550 A75 2.06448 -0.00005 0.00012 0.00001 0.00013 2.06461 A76 2.09590 0.00006 -0.00000 0.00012 0.00012 2.09602 A77 2.12280 -0.00001 -0.00012 -0.00013 -0.00025 2.12255 A78 2.08075 -0.00015 -0.00007 -0.00030 -0.00037 2.08038 A79 2.12225 0.00011 0.00001 0.00039 0.00040 2.12265 A80 2.08019 0.00004 0.00006 -0.00009 -0.00003 2.08016 A81 2.08115 -0.00035 -0.00001 -0.00081 -0.00082 2.08033 A82 2.05303 0.00025 0.00023 0.00070 0.00093 2.05396 A83 2.14895 0.00010 -0.00024 0.00015 -0.00009 2.14885 A84 3.14148 -0.00017 0.00044 -0.00391 -0.00346 3.13802 A85 3.13837 0.00012 0.00280 -0.00006 0.00274 3.14111 D1 0.00154 0.00022 0.00003 0.00286 0.00289 0.00444 D2 3.13314 -0.00016 -0.00841 0.00388 -0.00454 3.12859 D3 0.00928 -0.00035 -0.00029 -0.00322 -0.00351 0.00577 D4 3.08746 0.00016 0.00400 0.00476 0.00876 3.09622 D5 1.02098 -0.00006 0.01157 -0.00331 0.00825 1.02923 D6 -1.10966 -0.00035 0.01283 -0.00286 0.00997 -1.09969 D7 3.07046 -0.00019 0.01169 0.00031 0.01201 3.08247 D8 0.01980 -0.00028 -0.00448 0.00031 -0.00417 0.01563 D9 3.05343 -0.00033 0.00035 -0.00774 -0.00738 3.04605 D10 -0.02181 0.00014 0.00196 0.00067 0.00264 -0.01918 D11 3.12925 0.00005 0.00204 -0.00279 -0.00075 3.12851 D12 -3.04120 0.00024 -0.00327 0.00957 0.00631 -3.03489 D13 0.10987 0.00015 -0.00319 0.00611 0.00292 0.11279 D14 -1.57085 -0.00020 -0.00306 0.00639 0.00333 -1.56752 D15 2.57326 0.00000 -0.00398 0.00795 0.00397 2.57724 D16 0.53088 0.00014 -0.00459 0.00859 0.00399 0.53487 D17 1.43775 -0.00031 0.00275 -0.00339 -0.00064 1.43710 D18 -0.70132 -0.00011 0.00183 -0.00183 -0.00000 -0.70133 D19 -2.74371 0.00003 0.00121 -0.00119 0.00002 -2.74369 D20 -0.01246 0.00034 0.00582 -0.00121 0.00461 -0.00785 D21 3.12854 -0.00004 0.00051 -0.00187 -0.00135 3.12718 D22 0.00010 -0.00026 -0.00475 0.00160 -0.00315 -0.00304 D23 -3.14088 0.00012 0.00066 0.00227 0.00293 -3.13795 D24 0.01298 0.00006 0.00146 -0.00129 0.00018 0.01315 D25 -3.13858 0.00017 0.00139 0.00235 0.00374 -3.13484 D26 -0.01204 -0.00004 0.00024 -0.00166 -0.00142 -0.01346 D27 3.13983 0.00037 0.00902 -0.00269 0.00630 -3.13705 D28 0.01970 -0.00025 -0.00048 -0.00093 -0.00141 0.01828 D29 -3.08255 -0.00016 -0.00358 -0.00067 -0.00426 -3.08680 D30 0.72529 0.00020 0.01317 -0.00016 0.01302 0.73831 D31 2.85965 -0.00012 0.01237 -0.00296 0.00940 2.86905 D32 -1.29747 -0.00018 0.01198 -0.00295 0.00902 -1.28845 D33 2.85164 0.00017 0.01536 -0.00241 0.01295 2.86459 D34 -1.29719 -0.00014 0.01455 -0.00522 0.00934 -1.28785 D35 0.82888 -0.00021 0.01416 -0.00520 0.00896 0.83784 D36 -1.33344 0.00020 0.01409 -0.00114 0.01295 -1.32050 D37 0.80091 -0.00012 0.01329 -0.00395 0.00933 0.81025 D38 2.92698 -0.00019 0.01289 -0.00394 0.00895 2.93593 D39 -1.05951 -0.00002 0.00023 0.01052 0.01075 -1.04876 D40 1.08244 0.00001 -0.00031 0.01190 0.01160 1.09404 D41 -3.14000 0.00013 0.00115 0.01001 0.01116 -3.12884 D42 3.09420 -0.00058 0.00129 0.00786 0.00915 3.10334 D43 -1.04704 -0.00056 0.00075 0.00925 0.00999 -1.03705 D44 1.01371 -0.00043 0.00221 0.00735 0.00956 1.02326 D45 0.99270 -0.00014 0.00208 0.00695 0.00903 1.00172 D46 3.13465 -0.00011 0.00153 0.00833 0.00987 -3.13866 D47 -1.08779 0.00001 0.00300 0.00644 0.00944 -1.07835 D48 -0.05383 -0.00041 -0.00454 0.01226 0.00772 -0.04611 D49 3.14109 -0.00055 -0.00369 0.00649 0.00280 -3.13930 D50 2.01285 0.00029 -0.00448 0.01823 0.01375 2.02661 D51 -1.07542 0.00015 -0.00363 0.01246 0.00883 -1.06659 D52 -2.15238 0.00031 -0.00551 0.01814 0.01263 -2.13975 D53 1.04254 0.00017 -0.00466 0.01237 0.00771 1.05024 D54 0.98986 0.00032 0.00394 -0.00563 -0.00169 0.98817 D55 3.09052 0.00025 0.00421 -0.00696 -0.00274 3.08777 D56 -1.09557 0.00031 0.00410 -0.00608 -0.00197 -1.09754 D57 -1.15917 -0.00014 0.00268 -0.00516 -0.00248 -1.16165 D58 0.94149 -0.00020 0.00295 -0.00648 -0.00353 0.93795 D59 3.03859 -0.00014 0.00284 -0.00561 -0.00277 3.03582 D60 3.06630 -0.00018 0.00338 -0.00722 -0.00383 3.06247 D61 -1.11622 -0.00025 0.00365 -0.00854 -0.00489 -1.12111 D62 0.98088 -0.00019 0.00354 -0.00766 -0.00412 0.97676 D63 2.81070 -0.00001 -0.03553 0.01037 -0.02516 2.78554 D64 -0.34203 -0.00045 -0.04498 0.01150 -0.03348 -0.37550 D65 -1.32340 -0.00006 -0.03548 0.01001 -0.02547 -1.34887 D66 1.80706 -0.00050 -0.04493 0.01114 -0.03379 1.77327 D67 0.74424 0.00010 -0.03676 0.01320 -0.02356 0.72068 D68 -2.40849 -0.00033 -0.04621 0.01433 -0.03187 -2.44036 D69 -0.01813 0.00041 0.00049 0.00307 0.00356 -0.01458 D70 3.08037 0.00034 0.00392 0.00289 0.00681 3.08717 D71 -3.09032 -0.00013 -0.00410 -0.00569 -0.00979 -3.10011 D72 0.00818 -0.00021 -0.00067 -0.00587 -0.00654 0.00164 D73 -2.76074 -0.00075 -0.04155 -0.02480 -0.06635 -2.82709 D74 0.39607 -0.00078 -0.04324 -0.02187 -0.06511 0.33096 D75 0.42578 -0.00065 -0.04510 -0.02453 -0.06964 0.35614 D76 -2.70060 -0.00068 -0.04679 -0.02160 -0.06840 -2.76900 D77 -3.12144 0.00004 -0.00252 0.00233 -0.00020 -3.12164 D78 0.04571 -0.00006 -0.00465 -0.00062 -0.00527 0.04044 D79 0.00497 0.00008 -0.00080 -0.00058 -0.00138 0.00359 D80 -3.11106 -0.00002 -0.00293 -0.00353 -0.00646 -3.11752 D81 3.12427 -0.00007 0.00201 -0.00309 -0.00108 3.12320 D82 0.00329 -0.00024 0.00200 -0.00437 -0.00236 0.00092 D83 -0.00244 -0.00010 0.00034 -0.00022 0.00012 -0.00232 D84 -3.12343 -0.00026 0.00033 -0.00150 -0.00116 -3.12459 D85 -0.00421 -0.00001 0.00049 0.00079 0.00128 -0.00293 D86 -3.13489 -0.00003 -0.00061 0.00008 -0.00053 -3.13542 D87 3.11187 0.00009 0.00265 0.00373 0.00638 3.11824 D88 -0.01881 0.00007 0.00155 0.00302 0.00457 -0.01425 D89 -3.13911 -0.00001 0.00034 -0.00100 -0.00067 -3.13978 D90 0.00090 -0.00005 0.00028 -0.00021 0.00007 0.00098 D91 -0.00832 0.00001 0.00142 -0.00029 0.00113 -0.00719 D92 3.13170 -0.00003 0.00137 0.00050 0.00187 3.13357 D93 -3.14158 -0.00001 -0.00079 0.00021 -0.00058 3.14102 D94 -0.00545 0.00002 -0.00018 -0.00041 -0.00059 -0.00604 D95 0.00159 0.00002 -0.00074 -0.00059 -0.00133 0.00027 D96 3.13772 0.00006 -0.00012 -0.00120 -0.00133 3.13639 D97 -0.00080 0.00005 0.00043 0.00080 0.00123 0.00043 D98 3.12013 0.00022 0.00043 0.00209 0.00252 3.12264 D99 -3.13689 0.00002 -0.00019 0.00142 0.00123 -3.13566 D100 -0.01597 0.00019 -0.00019 0.00272 0.00253 -0.01344 D101 -3.09609 -0.00001 0.00136 -0.00250 -0.00115 -3.09724 D102 0.03358 -0.00005 0.00050 -0.00241 -0.00191 0.03167 D103 -0.00506 0.00010 0.00053 0.00293 0.00346 -0.00160 D104 3.12461 0.00006 -0.00033 0.00302 0.00269 3.12730 D105 -0.03602 -0.00006 -0.00006 0.00073 0.00067 -0.03535 D106 3.09326 0.00006 -0.00142 0.00359 0.00216 3.09542 D107 -3.12606 -0.00020 0.00077 -0.00485 -0.00408 -3.13014 D108 0.00323 -0.00008 -0.00059 -0.00200 -0.00259 0.00063 D109 -3.14095 -0.00004 -0.00006 -0.00171 -0.00176 3.14047 D110 0.00423 -0.00005 -0.00018 -0.00202 -0.00220 0.00204 D111 0.01269 -0.00000 0.00081 -0.00180 -0.00099 0.01170 D112 -3.12531 -0.00002 0.00069 -0.00211 -0.00142 -3.12673 D113 -3.13919 -0.00003 -0.00027 -0.00034 -0.00061 -3.13980 D114 -0.00023 0.00001 -0.00034 0.00056 0.00021 -0.00002 D115 -0.00119 -0.00002 -0.00015 -0.00003 -0.00018 -0.00137 D116 3.13776 0.00002 -0.00022 0.00086 0.00065 3.13841 D117 -0.00077 0.00004 0.00009 0.00102 0.00111 0.00034 D118 3.13929 0.00006 -0.00004 0.00117 0.00113 3.14042 D119 -3.13968 -0.00000 0.00017 0.00011 0.00028 -3.13941 D120 0.00038 0.00002 0.00003 0.00026 0.00029 0.00067 D121 3.12916 0.00013 -0.00106 0.00282 0.00176 3.13092 D122 -0.00031 0.00001 0.00028 0.00002 0.00031 -0.00001 D123 -0.01094 0.00011 -0.00093 0.00267 0.00174 -0.00920 D124 -3.14041 -0.00001 0.00042 -0.00013 0.00029 -3.14012 Item Value Threshold Converged? Maximum Force 0.000951 0.000002 NO RMS Force 0.000279 0.000001 NO Maximum Displacement 0.339037 0.000006 NO RMS Displacement 0.058408 0.000004 NO Predicted change in Energy=-1.444752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.142755 7.381282 6.455246 2 9 0 -1.954717 11.054605 3.099008 3 9 0 2.039062 9.518558 -0.240962 4 8 0 0.893851 8.115903 4.181664 5 7 0 1.437361 10.600140 5.212909 6 7 0 2.295508 9.983426 6.067936 7 7 0 3.402624 11.466910 4.744466 8 7 0 -0.578179 7.453942 6.439456 9 7 0 3.966517 5.468328 12.222908 10 6 0 3.450736 10.548064 5.742526 11 6 0 2.119967 11.463520 4.430572 12 6 0 0.057694 10.184314 5.152103 13 6 0 -0.148288 9.055546 4.101009 14 6 0 -1.526235 8.357673 4.324320 15 6 0 -1.768427 7.280247 3.264504 16 6 0 -1.608365 7.759965 5.701330 17 6 0 -2.297332 6.792769 7.828825 18 6 0 -0.940666 6.916622 7.653912 19 6 0 3.132383 5.712516 11.441746 20 6 0 0.102374 6.585182 8.625319 21 6 0 -0.147623 5.714152 9.695243 22 6 0 0.840373 5.426555 10.621197 23 6 0 2.111484 6.007755 10.491654 24 6 0 2.369283 6.878407 9.422227 25 6 0 1.375528 7.162990 8.500058 26 6 0 -0.065106 9.664692 2.708989 27 6 0 0.953822 9.292199 1.830855 28 6 0 1.048418 9.894262 0.584592 29 6 0 0.159098 10.872134 0.162979 30 6 0 -0.860664 11.253283 1.028608 31 6 0 -0.952823 10.649227 2.271705 32 1 0 4.365505 10.285622 6.255571 33 1 0 1.640267 12.058902 3.664107 34 1 0 0.875132 7.766222 5.088289 35 1 0 -2.312642 9.117223 4.241358 36 1 0 -2.832563 6.436812 8.697664 37 1 0 -1.122135 5.242820 9.790703 38 1 0 0.644193 4.747440 11.444402 39 1 0 3.350798 7.330946 9.325782 40 1 0 1.575221 7.852332 7.682948 41 1 0 1.672242 8.541609 2.135345 42 1 0 0.269027 11.320334 -0.817768 43 1 0 -1.584501 12.012658 0.754838 44 1 0 -0.570540 11.046361 4.917779 45 1 0 -0.199796 9.828714 6.150529 46 1 0 -0.950496 6.555855 3.277391 47 1 0 -2.706877 6.751221 3.447782 48 1 0 -1.817095 7.722769 2.266335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.115571 0.000000 3 F 8.732604 5.428178 0.000000 4 O 4.690739 4.233493 4.778972 0.000000 5 N 5.734276 4.022600 5.592546 2.744141 0.000000 6 N 6.041181 5.293994 6.331197 3.001717 1.359347 7 N 7.903235 5.619487 5.523574 4.223735 2.198405 8 N 2.565654 5.100806 7.465961 2.775372 3.932606 9 N 9.352384 12.227554 13.246415 9.006250 9.048327 10 C 7.349191 6.038517 6.233364 3.858673 2.082518 11 C 6.961338 4.306197 5.060894 3.573774 1.350343 12 C 4.449500 3.003732 5.783961 2.432949 1.442252 13 C 4.160820 2.874618 4.883809 1.405521 2.477171 14 C 2.847336 2.993063 5.907690 2.436314 3.821146 15 C 3.475603 3.782574 5.638732 2.937215 5.009496 16 C 1.751041 4.212682 7.190773 2.949095 4.193042 17 C 1.716918 6.375877 9.558018 5.023557 5.940289 18 C 2.549884 6.236855 8.830509 4.106122 5.018149 19 C 8.187022 11.136328 12.335598 7.968443 8.096937 20 C 3.984201 7.399154 9.537630 4.766090 5.435681 21 C 4.716749 8.677347 10.862010 6.103493 6.817358 22 C 6.086166 9.801572 11.669097 6.978756 7.508126 23 C 6.766550 9.831374 11.292476 6.763349 7.029196 24 C 6.280002 8.724718 10.022807 5.583170 5.695449 25 C 4.964252 7.443558 9.077137 4.448436 4.756383 26 C 5.359135 2.377941 3.626443 2.342460 3.066283 27 C 6.466725 3.629585 2.349768 2.629367 3.658252 28 C 7.638428 4.085034 1.343156 4.015642 4.697963 29 C 7.917127 3.622399 2.351510 4.928133 5.216295 30 C 7.046185 2.350102 3.609639 4.781552 4.818287 31 C 5.742585 1.361085 4.067344 3.670951 3.790260 32 H 8.052890 7.106365 6.943029 4.589243 3.124114 33 H 7.248992 3.775164 4.675676 4.046263 2.137275 34 H 4.261475 4.772709 5.729427 0.971903 2.891838 35 H 2.933237 2.277394 6.260159 3.359733 4.147949 36 H 2.452893 7.310238 10.636208 6.090958 6.907176 37 H 4.447606 8.902181 11.353828 6.616655 7.497206 38 H 6.794835 10.778695 12.698699 8.009758 8.585727 39 H 7.099912 8.988151 9.900954 5.754537 5.591476 40 H 4.897800 6.612679 8.110475 3.576691 3.697370 41 H 6.572070 4.516484 2.595346 2.230368 3.710003 42 H 8.947241 4.511849 2.590778 5.971022 6.184880 43 H 7.508159 2.559308 4.510251 5.750658 5.567877 44 H 4.734227 2.285595 5.979700 3.357662 2.077951 45 H 3.839764 3.727511 6.779369 2.829526 2.038263 46 H 3.947922 4.612920 5.485789 2.579356 5.079797 47 H 3.103514 4.382522 6.617320 3.919972 5.924910 48 H 4.406922 3.437065 4.937747 3.342495 5.249100 6 7 8 9 10 6 N 0.000000 7 N 2.275523 0.000000 8 N 3.846348 5.901161 0.000000 9 N 7.814222 9.603544 7.618743 0.000000 10 C 1.326371 1.357466 5.127520 8.250158 0.000000 11 C 2.214149 1.320511 5.233768 10.003628 2.080920 12 C 2.426297 3.605520 3.084890 9.354983 3.463184 13 C 3.271376 4.340241 2.866754 9.785959 4.227902 14 C 4.504330 5.842733 2.487838 10.045215 5.619552 15 C 5.628674 6.816025 3.395170 10.790071 6.637686 16 C 4.507594 6.306111 1.303749 8.880422 5.776651 17 C 5.863037 7.990643 2.307159 7.765174 7.176014 18 C 4.732170 6.930668 1.376595 6.859572 6.010423 19 C 6.915119 8.834005 6.467128 1.168598 7.480975 20 C 4.785196 7.055773 2.448652 5.396444 5.935188 21 C 6.111706 8.379061 3.716503 4.834839 7.206863 22 C 6.604141 8.808347 4.858966 3.512833 7.539581 23 C 5.950555 8.031163 5.074057 2.594103 6.705388 24 C 4.571417 6.633521 4.232694 3.518991 5.308119 25 C 3.836201 6.061131 2.854419 4.841974 4.834170 26 C 4.117841 4.406394 4.366583 11.152494 4.726927 27 C 4.497863 4.383506 5.192823 11.475761 4.807592 28 C 5.624077 5.031905 6.548314 12.788847 5.727379 29 C 6.342126 5.644842 7.184829 13.752798 6.486234 30 C 6.080196 5.659405 6.617557 13.493692 6.427015 31 C 5.040468 5.074749 5.265012 12.250227 5.607866 32 H 2.100337 2.146163 5.700196 7.679494 1.081154 33 H 3.242736 2.150240 5.816332 11.049895 3.143286 34 H 2.809479 4.494611 2.008802 8.108007 3.847130 35 H 5.032072 6.199872 3.256762 10.791081 6.125140 36 H 6.766908 8.933488 3.349075 7.719637 8.069392 37 H 6.929114 9.202024 4.051643 5.644542 8.089778 38 H 7.684320 9.881769 5.819693 3.487634 8.604378 39 H 4.331611 6.172304 4.876769 3.498828 4.816593 40 H 2.769230 5.003923 2.518356 5.658005 3.814416 41 H 4.234687 4.284755 4.977227 10.792020 4.494514 42 H 7.301155 6.385872 8.266441 14.764032 7.331925 43 H 6.884858 6.409867 7.355913 14.323362 7.237104 44 H 3.266025 3.999116 3.901415 10.250085 4.135113 45 H 2.501459 4.199777 2.422023 8.558325 3.743036 46 H 5.483788 6.724614 3.308146 10.265574 6.433154 47 H 6.506628 7.825926 3.738353 11.098776 7.589339 48 H 6.039557 6.885143 4.361435 11.733117 6.914929 11 12 13 14 15 11 C 0.000000 12 C 2.531787 0.000000 13 C 3.324445 1.556067 0.000000 14 C 4.790863 2.555518 1.560652 0.000000 15 C 5.829159 3.915527 2.544853 1.530593 0.000000 16 C 5.406626 2.992469 2.524160 1.503382 2.488749 17 C 7.271628 4.920729 4.861601 3.914725 4.620649 18 C 6.358591 4.234806 4.222082 3.675011 4.481553 19 C 9.124451 8.307244 8.707760 8.908273 9.661419 20 C 6.742757 5.001898 5.160902 4.928761 5.720258 21 C 8.118742 6.376882 6.516162 6.142930 6.814254 22 C 8.741061 7.291080 7.527276 7.337775 8.022652 23 C 8.154886 7.083255 7.432089 7.535989 8.300882 24 C 6.782480 5.874217 6.276421 6.584219 7.429648 25 C 5.967367 4.698286 5.025477 5.223437 6.108129 26 C 3.312730 2.500779 1.521742 2.540175 2.982528 27 C 3.582326 3.553815 2.534610 3.638872 3.676131 28 C 4.289796 4.682716 3.807983 4.793278 4.685042 29 C 4.733613 5.037334 4.347707 5.145835 5.122154 30 C 4.527882 4.357670 3.844109 4.437258 4.648470 31 C 3.842632 3.087715 2.556061 3.129417 3.605674 32 H 3.124180 4.448049 5.150684 6.493020 7.456801 33 H 1.082617 2.869277 3.522777 4.915456 5.883402 34 H 3.956289 2.553321 1.919497 2.588441 3.248194 35 H 5.018859 2.754385 2.169777 1.096465 2.150556 36 H 8.246419 5.913405 5.932313 4.952003 5.600268 37 H 8.828327 6.879460 6.917939 6.304519 6.867320 38 H 9.822294 8.336462 8.550627 8.272853 8.896436 39 H 6.523511 6.033726 6.520438 7.060754 7.933986 40 H 4.890335 3.761144 4.153130 4.599432 5.570449 41 H 3.742471 3.795534 2.728057 3.880167 3.834610 42 H 5.567006 6.080671 5.431186 6.200112 6.094133 43 H 5.247443 5.037419 4.690851 5.109159 5.359847 44 H 2.765903 1.092112 2.192887 2.914548 4.283908 45 H 3.318456 1.090691 2.191112 2.694149 4.157454 46 H 5.902775 4.206746 2.751425 2.161963 1.092667 47 H 6.816896 4.725853 3.504711 2.177825 1.092771 48 H 5.846162 4.231040 2.815536 2.173248 1.092948 16 17 18 19 20 16 C 0.000000 17 C 2.436468 0.000000 18 C 2.229265 1.373491 0.000000 19 C 7.721341 6.610746 5.690983 0.000000 20 C 3.585590 2.536945 1.463358 4.227856 0.000000 21 C 4.719158 3.044369 2.498376 3.716008 1.402116 22 C 5.970445 4.416908 3.767915 2.451201 2.422930 23 C 6.313059 5.210045 4.265494 1.425509 2.802347 24 C 5.517599 4.931892 3.752887 2.453586 2.420726 25 C 4.134353 3.752003 2.478189 3.720745 1.403736 26 C 3.868299 6.280406 5.724575 10.104686 6.671911 27 C 4.888059 7.265865 6.568138 10.484726 7.363263 28 C 6.147742 8.561087 7.924524 11.819801 8.746331 29 C 6.594153 9.024437 8.542226 12.754319 9.486431 30 C 5.881892 8.258520 7.918818 12.453030 8.968201 31 C 4.532097 6.896489 6.549858 11.187032 7.615663 32 H 6.509473 7.685607 6.439019 7.023554 6.122356 33 H 5.760620 7.783426 7.001628 10.148630 7.545883 34 H 2.558049 4.303798 3.255974 7.048355 3.808226 35 H 2.114161 4.274721 4.286081 9.648105 5.609158 36 H 3.496772 1.080768 2.213348 6.605693 2.939576 37 H 4.826532 2.762679 2.720371 4.587754 2.158583 38 H 6.865289 5.090023 4.645959 2.668796 3.408532 39 H 6.157435 5.867870 4.624228 2.672887 3.405741 40 H 3.751074 4.017539 2.684415 4.596970 2.159400 41 H 4.908116 7.157631 6.318422 9.835898 6.957863 42 H 7.661558 10.092007 9.624209 13.781949 10.565099 43 H 6.523324 8.820242 8.601240 13.272181 9.708116 44 H 3.534322 5.435904 4.967712 9.204547 5.839588 45 H 2.542748 4.053800 3.359959 7.486220 4.091014 46 H 2.785346 4.752436 4.391376 9.167214 5.450663 47 H 2.702364 4.400339 4.564908 9.953860 5.892906 48 H 3.441532 5.660108 5.517607 10.617279 6.739076 21 22 23 24 25 21 C 0.000000 22 C 1.384283 0.000000 23 C 2.413304 1.403673 0.000000 24 C 2.786546 2.425483 1.402915 0.000000 25 C 2.418179 2.792996 2.417158 1.385254 0.000000 26 C 8.026289 9.021349 8.870209 7.665324 6.470736 27 C 8.710005 9.603446 9.334730 8.090664 7.013532 28 C 10.094939 10.988045 10.695089 9.431005 8.379824 29 C 10.842643 11.810706 11.582552 10.323199 9.205669 30 C 10.310235 11.351742 11.220448 10.001246 8.806453 31 C 8.950544 10.010288 9.924757 8.739876 7.507826 32 H 7.286838 7.422653 6.428465 5.061791 4.871192 33 H 8.934596 9.645152 9.135306 7.779777 6.886687 34 H 5.145973 6.007355 5.815249 4.669445 3.500636 35 H 6.783293 8.016538 8.264859 7.333084 5.963066 36 H 2.954032 4.267442 5.276940 5.270597 4.274859 37 H 1.086711 2.138906 3.395990 3.873102 3.404577 38 H 2.149665 1.085058 2.156169 3.406779 3.878001 39 H 3.871624 3.406910 2.155456 1.085111 2.147491 40 H 3.404312 3.880426 3.402775 2.145730 1.087538 41 H 8.273964 9.077734 8.743069 7.506714 6.519065 42 H 11.921672 12.880721 12.630169 11.357785 10.263028 43 H 11.030260 12.107923 12.021845 10.822041 9.605701 44 H 7.171853 8.130306 7.978025 6.804737 5.630318 45 H 5.431145 6.359861 6.227930 5.099851 3.886903 46 H 6.522414 7.642906 7.856317 6.991708 5.749370 47 H 6.830524 8.111449 8.566532 7.840763 6.508539 48 H 7.874665 9.063027 9.275283 8.333396 7.026059 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.409502 1.387300 0.000000 29 C 2.826720 2.430965 1.387400 0.000000 30 C 2.445447 2.789589 2.385096 1.390864 0.000000 31 C 1.395911 2.381421 2.724204 2.394322 1.385159 32 H 5.709125 5.674907 6.581506 7.426811 7.454552 33 H 3.090759 3.389198 3.810428 3.982484 3.721496 34 H 3.185798 3.598010 4.984162 5.866692 5.626152 35 H 2.774760 4.063364 5.027171 5.081573 4.122227 36 H 7.344539 8.345239 9.635243 10.072882 9.268290 37 H 8.415518 9.168765 10.540384 11.226032 10.628657 38 H 10.049374 10.638185 12.024502 12.845921 12.372523 39 H 7.803636 8.109620 9.395741 10.328791 10.097734 40 H 5.542164 6.058576 7.404975 8.226453 7.860040 41 H 2.146802 1.082694 2.150270 3.407517 3.872163 42 H 3.910346 3.405507 2.146566 1.083897 2.165595 43 H 3.411775 3.873215 3.383615 2.165925 1.084224 44 H 2.653908 3.863918 4.767061 4.813611 3.905463 45 H 3.448078 4.503139 5.704559 6.088373 5.357258 46 H 3.282052 3.634071 4.731996 5.437005 5.208735 47 H 4.001635 4.740437 5.672637 5.998805 5.434102 48 H 2.652635 3.214146 3.969233 4.271761 3.861510 31 32 33 34 35 31 C 0.000000 32 H 6.654923 0.000000 33 H 3.263446 4.157779 0.000000 34 H 4.425640 4.460115 4.587028 0.000000 35 H 2.841774 7.072472 4.961067 3.564323 0.000000 36 H 7.910172 8.519938 8.772160 5.342464 5.226240 37 H 9.262464 8.248709 9.572096 5.698187 6.871939 38 H 11.023607 8.452431 10.722995 7.040351 8.928702 39 H 8.904614 4.380176 7.571925 4.926940 7.817718 40 H 6.595087 3.967870 5.818122 2.688828 5.344153 41 H 3.369215 5.222213 3.835294 3.155391 4.543778 42 H 3.389416 8.239167 4.744785 6.919580 6.092082 43 H 2.135145 8.285124 4.343399 6.546817 4.590158 44 H 2.702881 5.170391 2.735800 3.588643 2.685897 45 H 4.035538 4.589310 3.813380 2.556892 2.935179 46 H 4.215105 7.144269 6.094680 2.842051 3.057005 47 H 4.433319 8.390128 6.864104 4.068449 2.526489 48 H 3.051419 7.791454 5.719193 3.900436 2.467952 36 37 38 39 40 36 H 0.000000 37 H 2.354977 0.000000 38 H 4.741980 2.469825 0.000000 39 H 6.279169 4.958180 4.299856 0.000000 40 H 4.739399 4.304407 4.965451 2.474555 0.000000 41 H 8.233315 8.791761 10.105006 7.482356 5.591101 42 H 11.136072 12.304925 13.917776 11.327142 9.273367 43 H 9.784488 11.300060 13.115534 10.942426 8.677031 44 H 6.375909 7.598075 9.151436 6.972209 4.738382 45 H 4.992430 5.927225 7.386254 5.378457 3.066770 46 H 5.738964 6.646560 8.515484 7.462234 5.241090 47 H 5.260790 6.709645 8.898917 8.460638 6.122535 48 H 6.636780 7.952939 9.957280 8.757651 6.392518 41 42 43 44 45 41 H 0.000000 42 H 4.290827 0.000000 43 H 4.955840 2.527443 0.000000 44 H 4.364148 5.803140 4.392258 0.000000 45 H 4.613336 7.141560 5.983352 1.771945 0.000000 46 H 3.482275 6.399830 6.044992 4.795820 4.419285 47 H 4.909650 6.922984 6.016177 5.017276 4.802214 48 H 3.586521 5.177458 4.554324 4.430612 4.705064 46 47 48 46 H 0.000000 47 H 1.775409 0.000000 48 H 1.770569 1.769586 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359301 0.0793728 0.0657715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3150.6675791533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3150.6628003671 Hartrees. 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-54107.chk" B after Tr= 0.001670 0.022823 -0.028137 Rot= 1.000000 -0.000868 0.000003 -0.000087 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27596066 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000192948 -0.000160826 0.000035995 2 9 -0.000124866 -0.000138990 -0.000257451 3 9 -0.000059055 0.000005749 0.000019139 4 8 -0.000322504 -0.000355310 -0.000017154 5 7 -0.000088739 0.000589583 0.000132173 6 7 -0.000067565 -0.000329107 0.000090787 7 7 0.000240568 0.000014484 0.000115334 8 7 -0.000439772 0.000146372 0.000098173 9 7 0.000017768 0.000049230 -0.000042155 10 6 0.000000423 0.000107119 -0.000286742 11 6 0.000047434 -0.000427321 -0.000127870 12 6 -0.000043951 -0.000133537 0.000394355 13 6 0.000330580 0.000229386 -0.000389308 14 6 -0.000239600 -0.000698798 -0.000132175 15 6 -0.000067419 0.000268174 -0.000077868 16 6 -0.000034754 0.000300620 0.000210313 17 6 -0.000095065 0.000164024 -0.000101970 18 6 0.000126595 -0.000571337 0.000173657 19 6 -0.000084263 -0.000114882 0.000059626 20 6 0.000006594 0.000326063 -0.000354128 21 6 0.000095137 0.000137077 0.000177811 22 6 -0.000154651 -0.000019007 -0.000036656 23 6 0.000150657 0.000080448 0.000080203 24 6 -0.000068192 0.000015030 -0.000066327 25 6 0.000249513 -0.000316311 -0.000180627 26 6 0.000121797 0.000263493 0.000085229 27 6 -0.000155759 -0.000091768 0.000013627 28 6 0.000023287 0.000044177 -0.000015826 29 6 0.000013792 -0.000046754 -0.000008130 30 6 -0.000078977 0.000087206 0.000029487 31 6 -0.000052072 0.000038043 -0.000006637 32 1 -0.000040639 0.000036048 0.000029693 33 1 0.000004878 0.000050107 0.000114947 34 1 0.000236699 0.000161892 0.000312557 35 1 0.000153597 0.000056391 0.000008635 36 1 -0.000076019 -0.000074384 -0.000079645 37 1 0.000059846 -0.000126077 0.000047532 38 1 0.000003992 -0.000027079 -0.000016271 39 1 -0.000005615 0.000031401 0.000004867 40 1 0.000079038 0.000295159 0.000152664 41 1 0.000030395 0.000054392 0.000008648 42 1 -0.000016512 0.000016717 0.000008666 43 1 0.000006687 0.000007226 -0.000010297 44 1 0.000057455 -0.000057881 -0.000020349 45 1 0.000086040 0.000239593 -0.000119328 46 1 0.000037809 -0.000025069 -0.000011460 47 1 -0.000030694 -0.000065778 -0.000028554 48 1 -0.000026847 -0.000034989 -0.000017193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698798 RMS 0.000174672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573206 RMS 0.000139435 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities 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 21 20 22 23 24 25 DE= -1.06D-04 DEPred=-1.44D-04 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4090D-02 4.9492D-01 Trust test= 7.35D-01 RLast= 1.65D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00151 0.00374 0.00543 0.00798 0.00946 Eigenvalues --- 0.01129 0.01290 0.01349 0.01605 0.01663 Eigenvalues --- 0.01761 0.01808 0.01931 0.02044 0.02051 Eigenvalues --- 0.02076 0.02119 0.02140 0.02153 0.02169 Eigenvalues --- 0.02182 0.02187 0.02210 0.02217 0.02219 Eigenvalues --- 0.02231 0.02241 0.02249 0.02255 0.02281 Eigenvalues --- 0.02349 0.02456 0.02492 0.02813 0.03051 Eigenvalues --- 0.03382 0.03518 0.04505 0.04694 0.05183 Eigenvalues --- 0.05434 0.05566 0.05666 0.05731 0.06252 Eigenvalues --- 0.07336 0.08115 0.09040 0.09361 0.12553 Eigenvalues --- 0.15171 0.15874 0.15887 0.15971 0.15989 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16017 0.16040 0.16143 0.17053 0.17983 Eigenvalues --- 0.19421 0.19873 0.20745 0.20884 0.22249 Eigenvalues --- 0.22438 0.22900 0.23309 0.23521 0.23667 Eigenvalues --- 0.23790 0.24093 0.24263 0.24800 0.25002 Eigenvalues --- 0.25272 0.25567 0.25958 0.26181 0.27282 Eigenvalues --- 0.27708 0.28932 0.29765 0.30114 0.30750 Eigenvalues --- 0.31378 0.33512 0.34257 0.34436 0.34515 Eigenvalues --- 0.34591 0.34699 0.34843 0.35267 0.35363 Eigenvalues --- 0.35398 0.35415 0.35493 0.35538 0.35582 Eigenvalues --- 0.35683 0.35885 0.35988 0.36907 0.38133 Eigenvalues --- 0.39383 0.41524 0.41721 0.42253 0.43045 Eigenvalues --- 0.44132 0.45122 0.45643 0.45738 0.46378 Eigenvalues --- 0.46515 0.46690 0.46817 0.47096 0.47692 Eigenvalues --- 0.47869 0.48237 0.48519 0.50385 0.52148 Eigenvalues --- 0.52660 0.53361 0.56474 0.57327 0.58425 Eigenvalues --- 0.61078 0.67175 1.22637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-1.85498685D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10824 0.38303 -1.44478 -0.04648 Iteration 1 RMS(Cart)= 0.13724771 RMS(Int)= 0.00308782 Iteration 2 RMS(Cart)= 0.00629073 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00001271 RMS(Int)= 0.00001984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30899 -0.00013 0.00117 -0.00187 -0.00069 3.30830 R2 3.24451 0.00001 0.00338 -0.00239 0.00098 3.24548 R3 2.57208 -0.00011 0.00067 -0.00160 -0.00093 2.57115 R4 2.53820 -0.00005 0.00041 -0.00032 0.00010 2.53829 R5 2.65605 0.00008 -0.00687 0.00232 -0.00455 2.65150 R6 1.83663 0.00023 0.00009 0.00053 0.00063 1.83726 R7 2.56879 0.00010 -0.00101 0.00240 0.00141 2.57020 R8 2.55178 -0.00007 -0.00186 0.00009 -0.00174 2.55004 R9 2.72546 0.00013 -0.00150 0.00231 0.00081 2.72627 R10 2.50648 0.00011 0.00109 -0.00065 0.00042 2.50690 R11 2.56524 -0.00015 -0.00184 -0.00040 -0.00227 2.56297 R12 2.49540 0.00015 0.00068 0.00045 0.00112 2.49653 R13 2.46373 -0.00023 0.00123 -0.00036 0.00088 2.46461 R14 2.60139 -0.00014 -0.00184 0.00003 -0.00180 2.59959 R15 2.20833 -0.00003 -0.00018 -0.00015 -0.00033 2.20800 R16 2.04308 -0.00002 0.00000 0.00002 0.00003 2.04311 R17 2.04585 -0.00006 0.00023 -0.00072 -0.00049 2.04536 R18 2.94054 0.00028 0.00833 -0.00287 0.00546 2.94600 R19 2.06379 -0.00008 -0.00291 0.00422 0.00131 2.06511 R20 2.06111 -0.00021 -0.00015 -0.00056 -0.00071 2.06040 R21 2.94920 0.00035 -0.00065 0.00202 0.00137 2.95058 R22 2.87568 0.00021 0.00326 -0.00522 -0.00196 2.87371 R23 2.89240 -0.00000 -0.00249 -0.00060 -0.00310 2.88931 R24 2.84098 0.00011 0.00054 -0.00004 0.00050 2.84148 R25 2.07202 -0.00007 0.00226 -0.00166 0.00060 2.07262 R26 2.06484 0.00004 0.00072 0.00011 0.00082 2.06567 R27 2.06504 0.00005 -0.00013 0.00054 0.00041 2.06544 R28 2.06537 0.00000 -0.00031 0.00027 -0.00005 2.06532 R29 2.59552 0.00016 -0.00168 0.00124 -0.00046 2.59506 R30 2.04235 -0.00000 0.00020 -0.00044 -0.00024 2.04211 R31 2.76535 0.00002 0.00305 -0.00041 0.00264 2.76799 R32 2.69382 -0.00003 0.00054 -0.00052 0.00002 2.69384 R33 2.64962 0.00015 -0.00248 0.00226 -0.00021 2.64940 R34 2.65268 0.00028 0.00171 -0.00061 0.00110 2.65378 R35 2.61592 -0.00015 0.00165 -0.00143 0.00022 2.61613 R36 2.05359 0.00001 0.00017 -0.00032 -0.00015 2.05344 R37 2.65256 0.00000 -0.00127 0.00049 -0.00079 2.65177 R38 2.05046 0.00001 -0.00003 0.00004 0.00001 2.05048 R39 2.65112 0.00007 0.00043 0.00025 0.00068 2.65180 R40 2.61775 0.00001 0.00015 -0.00018 -0.00003 2.61772 R41 2.05056 0.00000 0.00019 0.00028 0.00047 2.05103 R42 2.05515 0.00009 0.00191 0.00082 0.00273 2.05788 R43 2.63756 -0.00008 0.00049 -0.00140 -0.00090 2.63666 R44 2.63789 0.00022 0.00077 -0.00234 -0.00156 2.63632 R45 2.62162 0.00002 0.00036 -0.00030 0.00007 2.62168 R46 2.04599 -0.00001 -0.00011 0.00085 0.00074 2.04674 R47 2.62181 -0.00003 -0.00016 0.00066 0.00049 2.62230 R48 2.62835 -0.00003 -0.00029 0.00094 0.00065 2.62900 R49 2.04827 -0.00000 0.00007 -0.00015 -0.00009 2.04818 R50 2.61757 0.00000 -0.00031 -0.00029 -0.00060 2.61697 R51 2.04889 -0.00000 0.00010 -0.00011 -0.00001 2.04888 A1 1.55789 0.00005 -0.00103 0.00121 0.00020 1.55809 A2 1.85436 0.00004 -0.00622 0.00511 -0.00112 1.85325 A3 1.91280 -0.00005 -0.00086 -0.00001 -0.00095 1.91185 A4 2.09395 -0.00037 0.00440 -0.00744 -0.00320 2.09075 A5 2.26984 0.00040 -0.00558 0.00701 0.00127 2.27112 A6 1.77459 -0.00006 0.00108 -0.00018 0.00094 1.77553 A7 1.77977 -0.00009 0.00017 0.00104 0.00119 1.78097 A8 1.96386 0.00035 0.00006 0.00087 0.00096 1.96482 A9 2.02379 0.00011 -0.00119 0.00001 -0.00120 2.02260 A10 2.11434 -0.00007 0.00058 -0.00041 0.00018 2.11452 A11 2.14503 -0.00004 0.00066 0.00031 0.00097 2.14600 A12 1.93364 0.00009 0.00073 -0.00084 -0.00007 1.93358 A13 2.13863 -0.00004 -0.00161 0.00198 0.00035 2.13899 A14 2.21089 -0.00005 0.00089 -0.00116 -0.00029 2.21060 A15 1.94363 -0.00057 -0.00800 0.00243 -0.00557 1.93806 A16 1.90895 0.00032 -0.00320 0.00410 0.00090 1.90985 A17 1.85588 -0.00005 0.00403 -0.00548 -0.00142 1.85447 A18 1.92998 0.00011 0.00292 -0.00288 0.00002 1.93000 A19 1.92899 0.00031 0.00639 0.00033 0.00671 1.93571 A20 1.89437 -0.00010 -0.00208 0.00147 -0.00062 1.89375 A21 1.92628 -0.00031 0.00474 0.00332 0.00807 1.93435 A22 1.92570 -0.00025 -0.00004 -0.00390 -0.00394 1.92176 A23 1.85415 0.00030 -0.00221 -0.00016 -0.00237 1.85178 A24 1.92261 0.00051 -0.00125 0.00032 -0.00093 1.92167 A25 1.89683 -0.00007 0.00187 -0.00453 -0.00266 1.89417 A26 1.93708 -0.00021 -0.00303 0.00497 0.00194 1.93902 A27 1.93414 -0.00012 0.00147 -0.00141 0.00007 1.93422 A28 1.93593 -0.00013 -0.00559 0.00256 -0.00304 1.93289 A29 1.88879 0.00010 -0.00353 0.00061 -0.00293 1.88586 A30 1.92379 0.00019 0.00577 -0.00029 0.00548 1.92927 A31 1.89837 -0.00006 0.00354 -0.00230 0.00124 1.89961 A32 1.88129 0.00003 -0.00172 0.00082 -0.00094 1.88035 A33 1.91778 -0.00001 -0.00114 -0.00054 -0.00169 1.91609 A34 1.93964 0.00006 0.00089 0.00100 0.00189 1.94153 A35 1.93308 0.00005 0.00221 -0.00042 0.00178 1.93486 A36 1.89645 -0.00003 -0.00147 -0.00020 -0.00166 1.89479 A37 1.88865 -0.00002 0.00024 0.00021 0.00045 1.88910 A38 1.88698 -0.00005 -0.00079 -0.00006 -0.00085 1.88613 A39 1.98001 -0.00014 -0.00005 -0.00083 -0.00093 1.97907 A40 2.12729 0.00039 0.00467 -0.00478 -0.00021 2.12708 A41 2.17575 -0.00024 -0.00388 0.00518 0.00120 2.17694 A42 1.93220 -0.00000 -0.00016 -0.00015 -0.00031 1.93188 A43 2.10853 -0.00010 0.00399 -0.00219 0.00181 2.11034 A44 2.24112 0.00010 -0.00390 0.00260 -0.00129 2.23984 A45 1.99067 -0.00026 0.00117 -0.00112 0.00003 1.99070 A46 2.07871 -0.00017 -0.00054 -0.00052 -0.00108 2.07763 A47 2.21315 0.00043 -0.00078 0.00139 0.00059 2.21373 A48 2.11784 -0.00017 -0.00030 -0.00009 -0.00041 2.11743 A49 2.08748 0.00032 -0.00534 0.00226 -0.00309 2.08439 A50 2.07775 -0.00016 0.00559 -0.00219 0.00340 2.08115 A51 2.10858 0.00013 -0.00225 0.00157 -0.00068 2.10790 A52 2.09020 0.00005 -0.00418 0.00189 -0.00229 2.08791 A53 2.08422 -0.00018 0.00645 -0.00349 0.00296 2.08718 A54 2.09274 0.00002 -0.00151 -0.00006 -0.00158 2.09116 A55 2.10420 -0.00002 0.00191 -0.00051 0.00141 2.10561 A56 2.08621 0.00000 -0.00041 0.00057 0.00016 2.08636 A57 2.09586 -0.00007 -0.00049 0.00017 -0.00032 2.09554 A58 2.10017 0.00010 -0.00209 0.00080 -0.00129 2.09888 A59 2.08716 -0.00004 0.00259 -0.00097 0.00161 2.08877 A60 2.09801 0.00008 0.00051 0.00070 0.00122 2.09923 A61 2.08609 -0.00003 -0.00158 -0.00007 -0.00166 2.08443 A62 2.09908 -0.00005 0.00107 -0.00063 0.00043 2.09950 A63 2.10213 -0.00004 -0.00492 0.00095 -0.00398 2.09815 A64 2.08805 0.00018 0.00336 0.00132 0.00466 2.09271 A65 2.09285 -0.00015 0.00175 -0.00243 -0.00070 2.09215 A66 2.10435 -0.00013 0.00187 -0.00137 0.00047 2.10482 A67 2.13427 0.00023 -0.00046 -0.00078 -0.00127 2.13300 A68 2.04361 -0.00010 -0.00117 0.00237 0.00119 2.04480 A69 2.09341 0.00004 0.00014 -0.00082 -0.00068 2.09274 A70 2.08574 -0.00001 0.00018 0.00012 0.00030 2.08604 A71 2.10396 -0.00003 -0.00028 0.00066 0.00038 2.10434 A72 2.07265 -0.00002 -0.00050 0.00007 -0.00043 2.07222 A73 2.07503 -0.00003 0.00001 0.00057 0.00058 2.07561 A74 2.13550 0.00004 0.00048 -0.00063 -0.00015 2.13535 A75 2.06461 -0.00000 -0.00034 0.00036 0.00002 2.06463 A76 2.09602 0.00002 0.00017 -0.00001 0.00016 2.09618 A77 2.12255 -0.00001 0.00016 -0.00035 -0.00018 2.12237 A78 2.08038 -0.00003 -0.00004 -0.00041 -0.00045 2.07993 A79 2.12265 -0.00001 0.00027 0.00026 0.00054 2.12318 A80 2.08016 0.00003 -0.00024 0.00015 -0.00009 2.08007 A81 2.08033 0.00014 -0.00111 -0.00091 -0.00202 2.07831 A82 2.05396 -0.00019 0.00022 0.00179 0.00200 2.05595 A83 2.14885 0.00005 0.00092 -0.00087 0.00005 2.14891 A84 3.13802 0.00012 0.00595 -0.01353 -0.00759 3.13043 A85 3.14111 -0.00002 -0.00362 0.00454 0.00092 3.14204 D1 0.00444 -0.00005 0.00056 0.00604 0.00660 0.01104 D2 3.12859 -0.00019 0.03003 -0.01977 0.01029 3.13889 D3 0.00577 0.00005 -0.00022 -0.00511 -0.00533 0.00044 D4 3.09622 0.00003 -0.00111 -0.00008 -0.00118 3.09505 D5 1.02923 -0.00009 -0.03273 -0.00583 -0.03856 0.99067 D6 -1.09969 -0.00037 -0.03429 -0.00585 -0.04013 -1.13982 D7 3.08247 -0.00016 -0.02929 -0.00957 -0.03887 3.04361 D8 0.01563 0.00004 0.00739 -0.00651 0.00088 0.01651 D9 3.04605 -0.00006 -0.01124 -0.00958 -0.02083 3.02522 D10 -0.01918 -0.00007 -0.00346 -0.00038 -0.00384 -0.02302 D11 3.12851 -0.00000 -0.00500 0.00125 -0.00374 3.12477 D12 -3.03489 0.00012 0.01685 0.00439 0.02123 -3.01366 D13 0.11279 0.00018 0.01532 0.00602 0.02133 0.13412 D14 -1.56752 0.00008 0.01148 0.01119 0.02267 -1.54485 D15 2.57724 0.00010 0.01536 0.01038 0.02573 2.60296 D16 0.53487 0.00009 0.01723 0.00954 0.02677 0.56164 D17 1.43710 -0.00010 -0.01098 0.00658 -0.00439 1.43271 D18 -0.70133 -0.00007 -0.00710 0.00577 -0.00133 -0.70266 D19 -2.74369 -0.00008 -0.00524 0.00494 -0.00029 -2.74398 D20 -0.00785 0.00000 -0.00938 0.01175 0.00236 -0.00548 D21 3.12718 -0.00006 -0.00141 -0.00246 -0.00388 3.12331 D22 -0.00304 -0.00004 0.00748 -0.01207 -0.00458 -0.00763 D23 -3.13795 0.00002 -0.00064 0.00242 0.00178 -3.13616 D24 0.01315 0.00006 -0.00208 0.00695 0.00487 0.01802 D25 -3.13484 -0.00001 -0.00048 0.00525 0.00477 -3.13008 D26 -0.01346 0.00003 -0.00074 -0.00523 -0.00598 -0.01944 D27 -3.13705 0.00017 -0.03134 0.02153 -0.00978 3.13635 D28 0.01828 0.00000 0.00059 0.00118 0.00178 0.02006 D29 -3.08680 0.00008 0.00484 0.00789 0.01273 -3.07407 D30 0.73831 -0.00011 -0.04693 -0.04562 -0.09256 0.64575 D31 2.86905 -0.00028 -0.04466 -0.04810 -0.09277 2.77629 D32 -1.28845 -0.00027 -0.04799 -0.04466 -0.09266 -1.38111 D33 2.86459 -0.00002 -0.05447 -0.04073 -0.09520 2.76939 D34 -1.28785 -0.00019 -0.05220 -0.04320 -0.09541 -1.38326 D35 0.83784 -0.00018 -0.05553 -0.03977 -0.09530 0.74253 D36 -1.32050 0.00012 -0.05102 -0.04055 -0.09156 -1.41206 D37 0.81025 -0.00005 -0.04876 -0.04302 -0.09177 0.71848 D38 2.93593 -0.00003 -0.05208 -0.03959 -0.09166 2.84427 D39 -1.04876 -0.00020 -0.00410 -0.01815 -0.02226 -1.07101 D40 1.09404 -0.00013 0.00040 -0.01773 -0.01733 1.07671 D41 -3.12884 -0.00011 -0.00711 -0.01489 -0.02200 3.13235 D42 3.10334 0.00001 -0.00921 -0.01994 -0.02915 3.07420 D43 -1.03705 0.00008 -0.00470 -0.01952 -0.02422 -1.06127 D44 1.02326 0.00010 -0.01222 -0.01668 -0.02888 0.99438 D45 1.00172 -0.00011 -0.00874 -0.01771 -0.02645 0.97527 D46 -3.13866 -0.00004 -0.00423 -0.01729 -0.02153 3.12299 D47 -1.07835 -0.00002 -0.01175 -0.01445 -0.02619 -1.10455 D48 -0.04611 -0.00011 0.03162 -0.03238 -0.00076 -0.04687 D49 -3.13930 -0.00020 0.02583 -0.03791 -0.01208 3.13181 D50 2.02661 -0.00034 0.03696 -0.03091 0.00605 2.03265 D51 -1.06659 -0.00043 0.03117 -0.03644 -0.00527 -1.07185 D52 -2.13975 0.00012 0.03472 -0.03035 0.00436 -2.13539 D53 1.05024 0.00003 0.02893 -0.03588 -0.00695 1.04329 D54 0.98817 -0.00005 -0.01435 -0.00232 -0.01667 0.97150 D55 3.08777 -0.00005 -0.01637 -0.00228 -0.01864 3.06913 D56 -1.09754 -0.00005 -0.01531 -0.00196 -0.01727 -1.11481 D57 -1.16165 0.00006 -0.01226 -0.00440 -0.01666 -1.17831 D58 0.93795 0.00006 -0.01428 -0.00435 -0.01863 0.91932 D59 3.03582 0.00007 -0.01322 -0.00404 -0.01726 3.01856 D60 3.06247 -0.00004 -0.01560 -0.00385 -0.01945 3.04302 D61 -1.12111 -0.00004 -0.01762 -0.00380 -0.02143 -1.14254 D62 0.97676 -0.00004 -0.01656 -0.00349 -0.02005 0.95671 D63 2.78554 0.00031 0.07141 0.01288 0.08430 2.86983 D64 -0.37550 0.00016 0.10438 -0.01599 0.08840 -0.28711 D65 -1.34887 0.00020 0.07347 0.01264 0.08610 -1.26277 D66 1.77327 0.00005 0.10644 -0.01623 0.09020 1.86348 D67 0.72068 0.00025 0.07996 0.01018 0.09014 0.81082 D68 -2.44036 0.00010 0.11293 -0.01869 0.09425 -2.34612 D69 -0.01458 -0.00004 -0.00016 0.00343 0.00326 -0.01131 D70 3.08717 -0.00014 -0.00478 -0.00395 -0.00874 3.07843 D71 -3.10011 -0.00001 0.00050 -0.00190 -0.00140 -3.10151 D72 0.00164 -0.00011 -0.00413 -0.00928 -0.01340 -0.01176 D73 -2.82709 0.00001 0.05624 -0.02443 0.03182 -2.79527 D74 0.33096 0.00004 0.06043 -0.02280 0.03762 0.36857 D75 0.35614 0.00011 0.06104 -0.01672 0.04433 0.40047 D76 -2.76900 0.00014 0.06523 -0.01508 0.05013 -2.71887 D77 -3.12164 0.00002 0.00674 0.00199 0.00875 -3.11289 D78 0.04044 0.00007 0.00565 0.00372 0.00939 0.04983 D79 0.00359 -0.00001 0.00249 0.00041 0.00290 0.00649 D80 -3.11752 0.00004 0.00140 0.00214 0.00354 -3.11398 D81 3.12320 -0.00005 -0.00535 -0.00394 -0.00929 3.11391 D82 0.00092 0.00012 -0.01438 0.00613 -0.00825 -0.00732 D83 -0.00232 -0.00001 -0.00121 -0.00237 -0.00358 -0.00590 D84 -3.12459 0.00015 -0.01024 0.00771 -0.00254 -3.12713 D85 -0.00293 0.00003 -0.00123 0.00097 -0.00026 -0.00319 D86 -3.13542 0.00003 0.00017 0.00130 0.00147 -3.13396 D87 3.11824 -0.00002 -0.00028 -0.00069 -0.00096 3.11729 D88 -0.01425 -0.00002 0.00112 -0.00036 0.00077 -0.01348 D89 -3.13978 -0.00002 -0.00153 -0.00024 -0.00177 -3.14155 D90 0.00098 -0.00001 -0.00129 -0.00042 -0.00171 -0.00073 D91 -0.00719 -0.00002 -0.00291 -0.00058 -0.00348 -0.01067 D92 3.13357 -0.00002 -0.00266 -0.00076 -0.00341 3.13015 D93 3.14102 -0.00001 0.00280 -0.00171 0.00109 -3.14108 D94 -0.00604 -0.00004 0.00198 -0.00283 -0.00085 -0.00689 D95 0.00027 -0.00001 0.00255 -0.00153 0.00102 0.00129 D96 3.13639 -0.00005 0.00174 -0.00265 -0.00092 3.13548 D97 0.00043 0.00003 -0.00130 0.00294 0.00163 0.00206 D98 3.12264 -0.00014 0.00778 -0.00712 0.00065 3.12330 D99 -3.13566 0.00006 -0.00047 0.00407 0.00359 -3.13207 D100 -0.01344 -0.00010 0.00861 -0.00599 0.00261 -0.01083 D101 -3.09724 -0.00002 -0.00663 0.00024 -0.00640 -3.10364 D102 0.03167 -0.00007 -0.00325 -0.00283 -0.00609 0.02557 D103 -0.00160 0.00007 -0.00112 0.00541 0.00429 0.00269 D104 3.12730 0.00002 0.00226 0.00234 0.00460 3.13190 D105 -0.03535 -0.00012 0.00452 -0.00161 0.00291 -0.03244 D106 3.09542 0.00002 0.00737 -0.00007 0.00730 3.10271 D107 -3.13014 -0.00020 -0.00116 -0.00686 -0.00802 -3.13816 D108 0.00063 -0.00007 0.00169 -0.00532 -0.00363 -0.00300 D109 3.14047 -0.00001 -0.00077 -0.00168 -0.00245 3.13802 D110 0.00204 -0.00003 -0.00024 -0.00250 -0.00273 -0.00070 D111 0.01170 0.00003 -0.00418 0.00143 -0.00276 0.00895 D112 -3.12673 0.00002 -0.00365 0.00061 -0.00304 -3.12978 D113 -3.13980 -0.00004 0.00163 -0.00172 -0.00009 -3.13988 D114 -0.00002 -0.00000 0.00133 -0.00059 0.00074 0.00072 D115 -0.00137 -0.00002 0.00110 -0.00090 0.00020 -0.00117 D116 3.13841 0.00001 0.00080 0.00022 0.00103 3.13944 D117 0.00034 0.00002 -0.00056 0.00114 0.00058 0.00092 D118 3.14042 0.00006 -0.00061 0.00220 0.00159 -3.14118 D119 -3.13941 -0.00001 -0.00025 -0.00001 -0.00026 -3.13967 D120 0.00067 0.00003 -0.00031 0.00105 0.00075 0.00142 D121 3.13092 0.00016 0.00194 0.00357 0.00551 3.13643 D122 -0.00001 0.00002 -0.00085 0.00206 0.00120 0.00120 D123 -0.00920 0.00012 0.00199 0.00254 0.00453 -0.00467 D124 -3.14012 -0.00001 -0.00080 0.00103 0.00022 -3.13990 Item Value Threshold Converged? Maximum Force 0.000573 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.759362 0.000006 NO RMS Displacement 0.138019 0.000004 NO Predicted change in Energy=-2.185185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.130789 7.240788 6.389802 2 9 0 -1.960473 11.081557 3.123831 3 9 0 1.977340 9.542373 -0.279643 4 8 0 0.856299 8.098121 4.131639 5 7 0 1.465423 10.476753 5.279967 6 7 0 2.226923 9.776493 6.162920 7 7 0 3.520861 11.158931 4.903983 8 7 0 -0.576498 7.473049 6.412979 9 7 0 3.983589 5.744025 12.266034 10 6 0 3.442839 10.231911 5.890900 11 6 0 2.257707 11.275677 4.535019 12 6 0 0.061978 10.171448 5.144101 13 6 0 -0.167707 9.055946 4.079564 14 6 0 -1.553310 8.373377 4.307832 15 6 0 -1.837508 7.341788 3.215697 16 6 0 -1.614208 7.733117 5.666989 17 6 0 -2.268359 6.681957 7.765848 18 6 0 -0.919982 6.891228 7.611268 19 6 0 3.154922 5.939930 11.465943 20 6 0 0.129727 6.617488 8.595486 21 6 0 -0.061540 5.684893 9.624707 22 6 0 0.925570 5.459554 10.568842 23 6 0 2.134834 6.167785 10.496609 24 6 0 2.334053 7.099149 9.466052 25 6 0 1.342834 7.321340 8.524244 26 6 0 -0.087948 9.683773 2.696809 27 6 0 0.914185 9.306533 1.802286 28 6 0 1.000855 9.920904 0.561426 29 6 0 0.117518 10.913368 0.161016 30 6 0 -0.887564 11.296756 1.043220 31 6 0 -0.970644 10.680760 2.280730 32 1 0 4.306396 9.883785 6.440445 33 1 0 1.869293 11.915928 3.753538 34 1 0 0.865156 7.760206 5.043217 35 1 0 -2.325677 9.151161 4.269983 36 1 0 -2.789942 6.275904 8.620748 37 1 0 -0.987474 5.118065 9.670804 38 1 0 0.778067 4.732172 11.360376 39 1 0 3.268648 7.648845 9.417351 40 1 0 1.497691 8.057978 7.737312 41 1 0 1.625960 8.542366 2.089514 42 1 0 0.220060 11.370352 -0.816421 43 1 0 -1.607107 12.066031 0.786301 44 1 0 -0.482869 11.079144 4.873071 45 1 0 -0.276124 9.845733 6.128166 46 1 0 -1.023065 6.613941 3.173291 47 1 0 -2.771542 6.807953 3.408624 48 1 0 -1.917754 7.822669 2.237539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.175684 0.000000 3 F 8.710441 5.427623 0.000000 4 O 4.661673 4.225017 4.775144 0.000000 5 N 5.729605 4.092857 5.660776 2.710642 0.000000 6 N 5.931808 5.336060 6.451645 2.970126 1.360092 7 N 7.861549 5.763675 5.644971 4.130976 2.198080 8 N 2.564934 5.074959 7.456231 2.765527 3.804655 9 N 9.347982 12.140881 13.260713 9.027187 8.805964 10 C 7.239358 6.129792 6.379557 3.786588 2.084073 11 C 6.982581 4.452211 5.124834 3.496215 1.349422 12 C 4.509357 3.000016 5.786307 2.440227 1.442681 13 C 4.172751 2.868891 4.882677 1.403114 2.475232 14 C 2.847068 2.983602 5.905673 2.431671 3.805521 15 C 3.428953 3.742918 5.622548 2.944076 4.999857 16 C 1.750676 4.218957 7.178792 2.931541 4.142639 17 C 1.717434 6.403092 9.536135 4.997648 5.875476 18 C 2.549871 6.227244 8.814166 4.088959 4.897051 19 C 8.183495 11.054158 12.341924 7.983325 7.855155 20 C 3.985538 7.364500 9.525573 4.758793 5.260292 21 C 4.722892 8.659753 10.822816 6.069588 6.646075 22 C 6.090256 9.765467 11.638955 6.957329 7.309988 23 C 6.763431 9.760869 11.293373 6.773013 6.799168 24 C 6.272788 8.632861 10.053615 5.624738 5.448489 25 C 4.957381 7.363120 9.101869 4.487214 4.527361 26 C 5.372639 2.375394 3.625559 2.337654 3.116807 27 C 6.455573 3.627789 2.349542 2.624784 3.710464 28 C 7.630430 4.084422 1.343207 4.011215 4.773827 29 C 7.926987 3.622790 2.352179 4.923135 5.311416 30 C 7.075936 2.350827 3.610471 4.776050 4.915179 31 C 5.777898 1.360595 4.067191 3.665188 3.869298 32 H 7.893017 7.190844 7.120439 4.519110 3.125611 33 H 7.335369 3.969863 4.681024 3.967967 2.136427 34 H 4.248608 4.764409 5.722404 0.972235 2.792131 35 H 2.965023 2.274525 6.274400 3.354549 4.141220 36 H 2.454445 7.348361 10.611963 6.063634 6.849532 37 H 4.456986 8.909142 11.286099 6.554585 7.349265 38 H 6.802860 10.754299 12.651732 7.974357 8.393095 39 H 7.091217 8.873309 9.964167 5.827524 5.326034 40 H 4.889418 6.510386 8.167317 3.662496 3.448196 41 H 6.543183 4.514400 2.595456 2.227107 3.734517 42 H 8.956067 4.512618 2.591846 5.966204 6.286127 43 H 7.550086 2.560880 4.511468 5.744907 5.670915 44 H 4.903563 2.289795 5.913101 3.351058 2.079491 45 H 3.873409 3.659279 6.799276 2.884901 2.037306 46 H 3.896330 4.565169 5.431473 2.579385 5.054896 47 H 3.033782 4.359200 6.605471 3.917717 5.908798 48 H 4.364783 3.377527 4.946246 3.370291 5.267487 6 7 8 9 10 6 N 0.000000 7 N 2.273836 0.000000 8 N 3.636970 5.714118 0.000000 9 N 7.522943 9.150689 7.618541 0.000000 10 C 1.326594 1.356266 4.902954 7.815105 0.000000 11 C 2.213269 1.321106 5.100925 9.661596 2.081441 12 C 2.425071 3.605087 3.049437 9.257594 3.462887 13 C 3.254814 4.325245 2.849122 9.758092 4.207122 14 C 4.438496 5.819100 2.489256 10.045085 5.560734 15 C 5.579741 6.792128 3.439475 10.878723 6.587229 16 C 4.378997 6.219912 1.304215 8.879144 5.645160 17 C 5.687978 7.858030 2.306182 7.760041 6.981074 18 C 4.508378 6.727835 1.375642 6.857691 5.757954 19 C 6.610783 8.392329 6.465786 1.168424 7.041669 20 C 4.504988 6.763999 2.448280 5.393339 5.599602 21 C 5.827712 8.067461 3.711856 4.831477 6.848165 22 C 6.304097 8.444469 4.856085 3.508969 7.141091 23 C 5.640224 7.622997 5.072581 2.593902 6.280172 24 C 4.253273 6.221159 4.234662 3.520970 4.881119 25 C 3.519268 5.707644 2.857322 4.843811 4.451511 26 C 4.169070 4.480091 4.351540 11.120660 4.792612 27 C 4.578130 4.454959 5.180955 11.471823 4.895628 28 C 5.735925 5.171165 6.536108 12.780488 5.870545 29 C 6.462579 5.842841 7.169693 13.718603 6.659858 30 C 6.182440 5.861630 6.599380 13.435495 6.586827 31 C 5.110140 5.223382 5.245974 12.191065 5.719582 32 H 2.100652 2.145641 5.445646 7.153972 1.081167 33 H 3.241945 2.150406 5.726578 10.724982 3.143291 34 H 2.678349 4.315493 2.009248 8.121496 3.670468 35 H 4.969951 6.214105 3.235447 10.740216 6.088609 36 H 6.592721 8.802529 3.347646 7.710495 7.870808 37 H 6.658720 8.918505 4.040826 5.642563 7.750276 38 H 7.386332 9.513735 5.815839 3.481298 8.201421 39 H 4.025345 5.723182 4.882858 3.500639 4.374750 40 H 2.442086 4.662282 2.529478 5.660688 3.452365 41 H 4.298472 4.284659 4.968562 10.814374 4.539399 42 H 7.434990 6.607799 8.251528 14.729913 7.527981 43 H 6.989263 6.638839 7.336017 14.248085 7.410997 44 H 3.271633 4.004644 3.922245 10.152273 4.143062 45 H 2.504246 4.200025 2.408521 8.523062 3.746480 46 H 5.431578 6.655786 3.381282 10.416397 6.357625 47 H 6.432964 7.794962 3.779778 11.190060 7.516895 48 H 6.033605 6.915136 4.399489 11.820209 6.920076 11 12 13 14 15 11 C 0.000000 12 C 2.532100 0.000000 13 C 3.319229 1.558954 0.000000 14 C 4.795708 2.557648 1.561379 0.000000 15 C 5.829827 3.915835 2.544178 1.528955 0.000000 16 C 5.368688 3.004741 2.522332 1.503645 2.492355 17 C 7.212891 4.947785 4.861815 3.915363 4.617887 18 C 6.227712 4.220308 4.210089 3.675671 4.512860 19 C 8.792775 8.212048 8.678018 8.906608 9.744543 20 C 6.535626 4.954521 5.140826 4.929476 5.773799 21 C 7.908268 6.341945 6.490291 6.141863 6.853814 22 C 8.485806 7.237096 7.499334 7.337265 8.077508 23 C 7.851511 6.998243 7.404164 7.534455 8.376722 24 C 6.462530 5.768935 6.253168 6.583501 7.518493 25 C 5.691019 4.603160 5.004575 5.222314 6.188349 26 C 3.378650 2.499908 1.520703 2.541617 2.969023 27 C 3.626349 3.555568 2.533630 3.638279 3.664665 28 C 4.382297 4.684567 3.806703 4.791050 4.664043 29 C 4.882989 5.038320 4.345848 5.141917 5.090126 30 C 4.699558 4.357198 3.841720 4.432500 4.611272 31 C 3.982210 3.086195 2.553533 3.126126 3.574123 32 H 3.124922 4.447285 5.126078 6.416037 7.389743 33 H 1.082359 2.871108 3.526352 4.956927 5.912056 34 H 3.815232 2.543494 1.916866 2.601106 3.289270 35 H 5.058777 2.739701 2.168446 1.096782 2.150269 36 H 8.195711 5.949436 5.935242 4.952766 5.590869 37 H 8.650068 6.865062 6.887734 6.299102 6.880109 38 H 9.570386 8.290994 8.520547 8.272367 8.943552 39 H 6.165475 5.908208 6.502341 7.062819 8.039131 40 H 4.602813 3.640435 4.141088 4.601024 5.664052 41 H 3.721638 3.798743 2.727876 3.880367 3.834747 42 H 5.727031 6.081956 5.429320 6.195537 6.059777 43 H 5.441905 5.036438 4.688077 5.102918 5.317286 44 H 2.768332 1.092807 2.195976 2.964206 4.306944 45 H 3.317101 1.090316 2.198246 2.666956 4.146099 46 H 5.860849 4.209188 2.741597 2.159619 1.093104 47 H 6.820753 4.727982 3.504795 2.177892 1.092986 48 H 5.885249 4.228972 2.824305 2.173065 1.092923 16 17 18 19 20 16 C 0.000000 17 C 2.436813 0.000000 18 C 2.229562 1.373248 0.000000 19 C 7.719325 6.607063 5.689317 0.000000 20 C 3.586367 2.538361 1.464755 4.224974 0.000000 21 C 4.719060 3.052793 2.499221 3.714946 1.402003 22 C 5.970571 4.421790 3.768686 2.450625 2.422460 23 C 6.311166 5.206682 4.263856 1.425519 2.799456 24 C 5.515755 4.924118 3.751293 2.452993 2.418457 25 C 4.132500 3.744955 2.477671 3.720960 1.404318 26 C 3.867363 6.281739 5.713360 10.071259 6.651606 27 C 4.878969 7.251280 6.553025 10.475742 7.348054 28 C 6.139360 8.548815 7.910045 11.806635 8.730266 29 C 6.590039 9.023897 8.529963 12.718580 9.465464 30 C 5.882753 8.270230 7.908792 12.396388 8.942436 31 C 4.535364 6.910934 6.540470 11.129416 7.589278 32 H 6.346429 7.432079 6.135246 6.491187 5.723413 33 H 5.769920 7.785451 6.921686 9.841066 7.385392 34 H 2.556770 4.288853 3.246033 7.057467 3.803324 35 H 2.113921 4.280342 4.271705 9.598479 5.581979 36 H 3.497215 1.080640 2.212335 6.599198 2.939692 37 H 4.823051 2.777639 2.718520 4.588838 2.157016 38 H 6.866098 5.099314 4.647656 2.668195 3.408721 39 H 6.157483 5.858394 4.623909 2.670215 3.404700 40 H 3.751757 4.009661 2.687440 4.597307 2.163977 41 H 4.894068 7.130751 6.300622 9.850269 6.947772 42 H 7.656933 10.091017 9.611877 13.746249 10.544281 43 H 6.526509 8.839660 8.592491 13.200787 9.679183 44 H 3.620239 5.558002 5.022691 9.116523 5.842775 45 H 2.542892 4.081725 3.367973 7.451123 4.083374 46 H 2.796522 4.758883 4.447826 9.310099 5.543388 47 H 2.701030 4.387992 4.593194 10.039762 5.946191 48 H 3.444023 5.655648 5.544375 10.697672 6.787351 21 22 23 24 25 21 C 0.000000 22 C 1.384397 0.000000 23 C 2.411941 1.403257 0.000000 24 C 2.786424 2.426570 1.403273 0.000000 25 C 2.421000 2.796558 2.418301 1.385239 0.000000 26 C 7.999219 8.991115 8.839673 7.639962 6.448816 27 C 8.675171 9.573499 9.323786 8.100733 7.022069 28 C 10.060593 10.957084 10.680809 9.435681 8.383386 29 C 10.813439 11.777940 11.550525 10.297815 9.184098 30 C 10.286751 11.318033 11.171742 9.947001 8.760385 31 C 8.928558 9.977446 9.874797 8.682040 7.457838 32 H 6.844639 6.931628 5.914119 4.560552 4.437460 33 H 8.776363 9.435240 8.864575 7.486667 6.644324 34 H 5.114269 5.985748 5.821287 4.707029 3.540950 35 H 6.768634 7.992133 8.219950 7.274817 5.908041 36 H 2.966716 4.273936 5.271050 5.258098 4.264046 37 H 1.086633 2.140753 3.395980 3.872875 3.405782 38 H 2.150619 1.085065 2.155898 3.407658 3.881545 39 H 3.871725 3.407190 2.154964 1.085359 2.147943 40 H 3.409545 3.885446 3.404777 2.146485 1.088981 41 H 8.233586 9.049490 8.750819 7.549674 6.555670 42 H 11.892052 12.847548 12.598322 11.333199 10.242224 43 H 11.010228 12.073032 11.961669 10.748988 9.544109 44 H 7.200938 8.124365 7.911890 6.698573 5.548455 45 H 5.439157 6.356275 6.198654 5.049577 3.838590 46 H 6.588508 7.734595 7.987639 7.148742 5.893267 47 H 6.873505 8.170406 8.644182 7.927442 6.584924 48 H 7.911123 9.114791 9.347426 8.417408 7.099678 26 27 28 29 30 26 C 0.000000 27 C 1.395261 0.000000 28 C 2.408648 1.387334 0.000000 29 C 2.825663 2.431124 1.387659 0.000000 30 C 2.444475 2.789887 2.385628 1.391208 0.000000 31 C 1.395083 2.381174 2.724004 2.394032 1.384841 32 H 5.776251 5.775191 6.744690 7.618266 7.622582 33 H 3.151188 3.395373 3.863144 4.120686 3.915285 34 H 3.180274 3.591262 4.977296 5.859802 5.619537 35 H 2.786750 4.075582 5.041003 5.094917 4.133249 36 H 7.348972 8.330468 9.623349 10.076034 9.286923 37 H 8.383999 9.114447 10.488159 11.191184 10.612324 38 H 10.016272 10.597188 11.982900 12.808949 12.341467 39 H 7.782888 8.141293 9.419796 10.308563 10.035309 40 H 5.528483 6.092939 7.430389 8.213306 7.809609 41 H 2.146882 1.083086 2.150855 3.408248 3.872880 42 H 3.909246 3.405699 2.146859 1.083851 2.165759 43 H 3.410724 3.873496 3.384317 2.166551 1.084220 44 H 2.615175 3.810989 4.704598 4.753043 3.857317 45 H 3.440327 4.518940 5.711823 6.074676 5.323158 46 H 3.244278 3.589240 4.674836 5.372131 5.146291 47 H 3.997335 4.733688 5.659326 5.978967 5.412380 48 H 2.650061 3.226636 3.966134 4.243430 3.815359 31 32 33 34 35 31 C 0.000000 32 H 6.766502 0.000000 33 H 3.429291 4.157950 0.000000 34 H 4.419404 4.278313 4.465600 0.000000 35 H 2.851826 7.016554 5.050586 3.565678 0.000000 36 H 7.931483 8.254002 8.786813 5.325564 5.235628 37 H 9.249705 7.821277 9.454422 5.641605 6.872082 38 H 10.994710 7.949462 10.519558 7.005931 8.912595 39 H 8.837164 3.864434 7.228069 4.992216 7.749117 40 H 6.538038 3.592250 5.558086 2.783328 5.275941 41 H 3.369220 5.283440 3.769497 3.148802 4.554175 42 H 3.389050 8.459913 4.888982 6.912645 6.105497 43 H 2.134802 8.467648 4.573005 6.540149 4.598788 44 H 2.667746 5.179054 2.736097 3.586289 2.734369 45 H 3.997799 4.593306 3.811481 2.613247 2.852357 46 H 4.163944 7.054738 6.067411 2.894120 3.055653 47 H 4.417466 8.291555 6.909972 4.099299 2.536012 48 H 3.011240 7.787982 5.778819 3.952256 2.462137 36 37 38 39 40 36 H 0.000000 37 H 2.385812 0.000000 38 H 4.755981 2.474005 0.000000 39 H 6.263071 4.958191 4.299455 0.000000 40 H 4.726526 4.307845 4.970456 2.475118 0.000000 41 H 8.203296 8.719623 10.059094 7.562672 5.669983 42 H 11.138836 12.269112 13.879884 11.308121 9.261237 43 H 9.813421 11.295688 13.087612 10.852629 8.603535 44 H 6.514505 7.668593 9.162921 6.818454 4.610199 45 H 5.027516 5.950390 7.391606 5.311352 2.988618 46 H 5.736804 6.667578 8.591478 7.647099 5.410152 47 H 5.239242 6.727074 8.952036 8.561297 6.206968 48 H 6.625599 7.964530 10.002239 8.858820 6.478282 41 42 43 44 45 41 H 0.000000 42 H 4.291680 0.000000 43 H 4.956542 2.528088 0.000000 44 H 4.316318 5.740143 4.351959 0.000000 45 H 4.650527 7.127269 5.936057 1.771810 0.000000 46 H 3.451192 6.331398 5.980310 4.808233 4.442262 47 H 4.907775 6.900447 5.989981 5.062183 4.780285 48 H 3.619086 5.146161 4.495410 4.428268 4.682384 46 47 48 46 H 0.000000 47 H 1.774878 0.000000 48 H 1.771193 1.769192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387390 0.0805758 0.0662234 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3159.5480608029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3159.5432511101 Hartrees. 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-54107.chk" B after Tr= 0.110926 -0.048606 0.044864 Rot= 0.999995 0.001380 0.001077 -0.002698 Ang= 0.37 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27573286 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000273813 0.000027665 0.000458141 2 9 -0.000094475 0.000310093 -0.000048102 3 9 -0.000086098 0.000020651 -0.000096899 4 8 0.000926282 -0.000858540 0.000951427 5 7 -0.000386818 0.000653300 0.000522298 6 7 0.000285038 0.000420493 -0.000900643 7 7 0.000405575 0.000038550 -0.000585070 8 7 -0.000755800 0.000924020 -0.000428866 9 7 0.000529652 0.000223301 0.000182978 10 6 -0.000411593 0.000705118 0.000160779 11 6 0.000365488 -0.000609518 0.000061081 12 6 0.000411843 0.000402694 0.000544880 13 6 -0.001152356 0.000097585 -0.000578121 14 6 0.000151118 0.000301400 -0.000067644 15 6 -0.000204174 -0.000388422 -0.000334767 16 6 0.000757708 -0.000507401 0.000287244 17 6 0.000060123 -0.000385127 -0.000258711 18 6 0.000520166 -0.000557149 0.000957349 19 6 -0.000739729 -0.000650999 0.000055462 20 6 -0.000385507 0.000506118 -0.000680725 21 6 -0.000065692 0.000374993 -0.000124776 22 6 -0.000148540 -0.000160458 -0.000156124 23 6 0.000787250 0.000553490 0.000005297 24 6 -0.000228810 -0.000243047 0.000192080 25 6 -0.000190070 -0.000413991 -0.000018104 26 6 -0.000077353 -0.000320756 -0.000236455 27 6 0.000383624 -0.000039064 -0.000118819 28 6 -0.000129761 0.000258344 -0.000074185 29 6 0.000018124 -0.000157265 0.000145194 30 6 -0.000000370 0.000080523 -0.000161518 31 6 -0.000123776 0.000226950 -0.000407396 32 1 0.000066699 -0.000057480 0.000010806 33 1 -0.000110548 0.000174113 0.000184763 34 1 0.000384701 0.000009561 0.000335833 35 1 -0.000137149 -0.000140323 0.000094361 36 1 -0.000231609 -0.000061705 0.000014124 37 1 -0.000058515 -0.000210831 0.000217666 38 1 -0.000057406 0.000031228 0.000003489 39 1 0.000023755 0.000041241 -0.000126850 40 1 -0.000135538 -0.000661754 0.000177405 41 1 -0.000135371 0.000269881 -0.000103341 42 1 0.000000842 0.000024389 -0.000023394 43 1 0.000021649 0.000005577 -0.000086536 44 1 0.000482512 -0.000533596 0.000326745 45 1 -0.000155588 0.000207996 -0.000172781 46 1 -0.000105707 0.000055046 -0.000056324 47 1 0.000003258 0.000055834 -0.000064848 48 1 -0.000003240 -0.000042726 0.000021595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152356 RMS 0.000371430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003826538 RMS 0.000671826 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities 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 DE= 2.28D-04 DEPred=-2.19D-05 R=-1.04D+01 Trust test=-1.04D+01 RLast= 3.89D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00325 0.00371 0.00480 0.00771 0.00973 Eigenvalues --- 0.01094 0.01346 0.01425 0.01603 0.01733 Eigenvalues --- 0.01764 0.01811 0.01945 0.02040 0.02053 Eigenvalues --- 0.02074 0.02123 0.02143 0.02151 0.02161 Eigenvalues --- 0.02181 0.02189 0.02212 0.02215 0.02220 Eigenvalues --- 0.02231 0.02235 0.02245 0.02251 0.02256 Eigenvalues --- 0.02331 0.02449 0.02484 0.02556 0.02991 Eigenvalues --- 0.03427 0.03608 0.04527 0.04733 0.05236 Eigenvalues --- 0.05435 0.05551 0.05663 0.05700 0.06260 Eigenvalues --- 0.07387 0.08288 0.09049 0.09317 0.12657 Eigenvalues --- 0.15174 0.15874 0.15945 0.15961 0.15992 Eigenvalues --- 0.15999 0.16000 0.16003 0.16010 0.16014 Eigenvalues --- 0.16022 0.16043 0.16178 0.17021 0.18276 Eigenvalues --- 0.19436 0.19875 0.20644 0.21931 0.22184 Eigenvalues --- 0.22441 0.22880 0.23303 0.23520 0.23588 Eigenvalues --- 0.23831 0.24053 0.24163 0.24793 0.25000 Eigenvalues --- 0.25227 0.25689 0.25976 0.26450 0.27349 Eigenvalues --- 0.27773 0.29307 0.29739 0.30129 0.30435 Eigenvalues --- 0.31812 0.33535 0.34347 0.34447 0.34511 Eigenvalues --- 0.34639 0.34695 0.34956 0.35262 0.35366 Eigenvalues --- 0.35398 0.35425 0.35493 0.35534 0.35579 Eigenvalues --- 0.35666 0.35887 0.36022 0.36720 0.38148 Eigenvalues --- 0.39474 0.41549 0.41790 0.42286 0.43169 Eigenvalues --- 0.44566 0.45196 0.45561 0.45739 0.46462 Eigenvalues --- 0.46542 0.46812 0.47097 0.47571 0.47725 Eigenvalues --- 0.48107 0.48468 0.49417 0.50469 0.52404 Eigenvalues --- 0.52711 0.53526 0.56563 0.57504 0.60677 Eigenvalues --- 0.61408 0.68329 1.22715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-7.05926798D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40169 0.59831 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09962286 RMS(Int)= 0.00156190 Iteration 2 RMS(Cart)= 0.00318833 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30830 0.00051 0.00041 -0.00008 0.00033 3.30863 R2 3.24548 -0.00085 -0.00058 -0.00048 -0.00106 3.24442 R3 2.57115 0.00013 0.00055 0.00006 0.00061 2.57177 R4 2.53829 -0.00000 -0.00006 -0.00012 -0.00018 2.53811 R5 2.65150 0.00159 0.00272 0.00036 0.00309 2.65459 R6 1.83726 0.00032 -0.00037 0.00027 -0.00011 1.83715 R7 2.57020 -0.00069 -0.00084 0.00007 -0.00078 2.56942 R8 2.55004 0.00025 0.00104 0.00017 0.00120 2.55124 R9 2.72627 0.00046 -0.00049 0.00044 -0.00005 2.72623 R10 2.50690 0.00016 -0.00025 0.00024 -0.00001 2.50689 R11 2.56297 -0.00015 0.00136 -0.00013 0.00124 2.56421 R12 2.49653 -0.00018 -0.00067 0.00025 -0.00042 2.49611 R13 2.46461 0.00005 -0.00053 -0.00026 -0.00078 2.46383 R14 2.59959 0.00172 0.00108 0.00040 0.00147 2.60106 R15 2.20800 0.00046 0.00020 0.00002 0.00022 2.20822 R16 2.04311 0.00008 -0.00002 -0.00008 -0.00010 2.04301 R17 2.04536 0.00001 0.00029 -0.00006 0.00023 2.04559 R18 2.94600 0.00122 -0.00326 0.00222 -0.00104 2.94495 R19 2.06511 -0.00077 -0.00079 -0.00023 -0.00102 2.06409 R20 2.06040 -0.00017 0.00042 -0.00024 0.00018 2.06058 R21 2.95058 0.00148 -0.00082 0.00018 -0.00064 2.94994 R22 2.87371 0.00138 0.00117 0.00120 0.00237 2.87609 R23 2.88931 0.00058 0.00185 0.00044 0.00229 2.89159 R24 2.84148 0.00122 -0.00030 0.00014 -0.00016 2.84132 R25 2.07262 -0.00000 -0.00036 -0.00035 -0.00071 2.07191 R26 2.06567 -0.00012 -0.00049 0.00037 -0.00013 2.06554 R27 2.06544 -0.00004 -0.00024 0.00005 -0.00020 2.06525 R28 2.06532 -0.00004 0.00003 -0.00010 -0.00007 2.06526 R29 2.59506 -0.00016 0.00027 0.00053 0.00080 2.59587 R30 2.04211 0.00015 0.00014 -0.00010 0.00004 2.04216 R31 2.76799 -0.00058 -0.00158 0.00007 -0.00151 2.76648 R32 2.69384 0.00007 -0.00001 -0.00008 -0.00010 2.69374 R33 2.64940 0.00008 0.00013 0.00026 0.00038 2.64979 R34 2.65378 -0.00073 -0.00066 0.00003 -0.00063 2.65315 R35 2.61613 -0.00000 -0.00013 -0.00037 -0.00050 2.61563 R36 2.05344 0.00017 0.00009 -0.00003 0.00006 2.05350 R37 2.65177 0.00014 0.00047 -0.00007 0.00040 2.65217 R38 2.05048 -0.00001 -0.00001 -0.00002 -0.00003 2.05045 R39 2.65180 -0.00008 -0.00041 0.00008 -0.00032 2.65148 R40 2.61772 0.00024 0.00002 0.00003 0.00005 2.61777 R41 2.05103 0.00004 -0.00028 0.00004 -0.00024 2.05080 R42 2.05788 -0.00060 -0.00163 -0.00048 -0.00211 2.05576 R43 2.63666 0.00041 0.00054 -0.00012 0.00042 2.63708 R44 2.63632 0.00093 0.00094 0.00090 0.00183 2.63816 R45 2.62168 0.00019 -0.00004 0.00001 -0.00003 2.62165 R46 2.04674 -0.00030 -0.00044 -0.00006 -0.00050 2.04624 R47 2.62230 -0.00032 -0.00029 -0.00013 -0.00042 2.62188 R48 2.62900 -0.00027 -0.00039 -0.00008 -0.00046 2.62854 R49 2.04818 0.00003 0.00005 -0.00004 0.00001 2.04819 R50 2.61697 0.00017 0.00036 0.00002 0.00038 2.61735 R51 2.04888 0.00001 0.00000 -0.00005 -0.00004 2.04883 A1 1.55809 0.00052 -0.00012 -0.00014 -0.00026 1.55784 A2 1.85325 0.00038 0.00067 -0.00046 0.00021 1.85346 A3 1.91185 -0.00045 0.00057 -0.00070 -0.00011 1.91174 A4 2.09075 0.00170 0.00191 0.00126 0.00323 2.09398 A5 2.27112 -0.00126 -0.00076 -0.00135 -0.00206 2.26906 A6 1.77553 0.00017 -0.00056 0.00020 -0.00038 1.77515 A7 1.78097 -0.00061 -0.00071 -0.00065 -0.00137 1.77960 A8 1.96482 -0.00032 -0.00058 0.00037 -0.00021 1.96461 A9 2.02260 0.00026 0.00072 0.00032 0.00103 2.02363 A10 2.11452 -0.00013 -0.00011 -0.00035 -0.00045 2.11406 A11 2.14600 -0.00012 -0.00058 0.00006 -0.00052 2.14548 A12 1.93358 0.00063 0.00004 0.00080 0.00082 1.93440 A13 2.13899 -0.00039 -0.00021 -0.00077 -0.00098 2.13801 A14 2.21060 -0.00024 0.00017 -0.00003 0.00014 2.21075 A15 1.93806 0.00041 0.00333 -0.00002 0.00331 1.94136 A16 1.90985 -0.00106 -0.00054 -0.00206 -0.00260 1.90725 A17 1.85447 0.00076 0.00085 0.00158 0.00242 1.85689 A18 1.93000 -0.00005 -0.00001 -0.00029 -0.00030 1.92970 A19 1.93571 0.00000 -0.00402 0.00151 -0.00251 1.93320 A20 1.89375 -0.00006 0.00037 -0.00071 -0.00033 1.89342 A21 1.93435 -0.00077 -0.00483 -0.00048 -0.00531 1.92904 A22 1.92176 0.00041 0.00236 -0.00271 -0.00035 1.92140 A23 1.85178 0.00073 0.00142 0.00047 0.00189 1.85367 A24 1.92167 0.00158 0.00056 0.00158 0.00214 1.92381 A25 1.89417 -0.00058 0.00159 0.00132 0.00291 1.89708 A26 1.93902 -0.00145 -0.00116 -0.00018 -0.00134 1.93768 A27 1.93422 -0.00092 -0.00004 -0.00058 -0.00063 1.93359 A28 1.93289 0.00383 0.00182 0.00162 0.00345 1.93633 A29 1.88586 -0.00107 0.00176 -0.00024 0.00152 1.88738 A30 1.92927 -0.00220 -0.00328 -0.00045 -0.00373 1.92554 A31 1.89961 0.00074 -0.00074 0.00015 -0.00059 1.89902 A32 1.88035 -0.00039 0.00057 -0.00052 0.00005 1.88040 A33 1.91609 0.00010 0.00101 -0.00032 0.00069 1.91678 A34 1.94153 0.00001 -0.00113 0.00009 -0.00104 1.94049 A35 1.93486 0.00001 -0.00107 0.00111 0.00004 1.93490 A36 1.89479 -0.00002 0.00099 -0.00048 0.00051 1.89530 A37 1.88910 -0.00005 -0.00027 -0.00000 -0.00028 1.88883 A38 1.88613 -0.00004 0.00051 -0.00043 0.00008 1.88621 A39 1.97907 -0.00025 0.00056 0.00013 0.00067 1.97975 A40 2.12708 -0.00285 0.00013 -0.00213 -0.00201 2.12507 A41 2.17694 0.00309 -0.00072 0.00193 0.00120 2.17815 A42 1.93188 0.00004 0.00019 0.00058 0.00077 1.93265 A43 2.11034 -0.00020 -0.00108 -0.00076 -0.00184 2.10850 A44 2.23984 0.00017 0.00077 0.00030 0.00107 2.24091 A45 1.99070 0.00002 -0.00002 -0.00085 -0.00087 1.98983 A46 2.07763 0.00147 0.00065 0.00092 0.00158 2.07920 A47 2.21373 -0.00148 -0.00035 -0.00006 -0.00040 2.21333 A48 2.11743 -0.00072 0.00024 -0.00124 -0.00099 2.11644 A49 2.08439 0.00106 0.00185 0.00199 0.00385 2.08824 A50 2.08115 -0.00033 -0.00203 -0.00077 -0.00280 2.07835 A51 2.10790 0.00020 0.00041 0.00056 0.00097 2.10887 A52 2.08791 0.00016 0.00137 0.00067 0.00204 2.08995 A53 2.08718 -0.00036 -0.00177 -0.00124 -0.00301 2.08418 A54 2.09116 0.00013 0.00094 0.00011 0.00105 2.09222 A55 2.10561 -0.00012 -0.00084 -0.00027 -0.00111 2.10449 A56 2.08636 -0.00001 -0.00009 0.00016 0.00007 2.08643 A57 2.09554 -0.00008 0.00019 0.00011 0.00030 2.09584 A58 2.09888 0.00053 0.00077 0.00031 0.00109 2.09996 A59 2.08877 -0.00045 -0.00096 -0.00042 -0.00139 2.08738 A60 2.09923 0.00014 -0.00073 0.00022 -0.00050 2.09872 A61 2.08443 0.00005 0.00099 0.00002 0.00101 2.08544 A62 2.09950 -0.00019 -0.00026 -0.00025 -0.00050 2.09900 A63 2.09815 0.00031 0.00238 0.00029 0.00267 2.10082 A64 2.09271 -0.00035 -0.00279 0.00010 -0.00270 2.09001 A65 2.09215 0.00004 0.00042 -0.00045 -0.00003 2.09212 A66 2.10482 0.00012 -0.00028 -0.00115 -0.00142 2.10340 A67 2.13300 0.00048 0.00076 0.00163 0.00240 2.13540 A68 2.04480 -0.00060 -0.00071 -0.00041 -0.00111 2.04369 A69 2.09274 0.00016 0.00040 0.00008 0.00049 2.09322 A70 2.08604 -0.00003 -0.00018 -0.00010 -0.00028 2.08577 A71 2.10434 -0.00014 -0.00023 -0.00000 -0.00023 2.10411 A72 2.07222 0.00004 0.00026 -0.00017 0.00009 2.07231 A73 2.07561 -0.00022 -0.00035 -0.00006 -0.00041 2.07520 A74 2.13535 0.00018 0.00009 0.00023 0.00032 2.13567 A75 2.06463 0.00005 -0.00001 0.00003 0.00002 2.06465 A76 2.09618 -0.00003 -0.00010 0.00011 0.00002 2.09620 A77 2.12237 -0.00003 0.00011 -0.00015 -0.00004 2.12233 A78 2.07993 0.00006 0.00027 -0.00018 0.00009 2.08002 A79 2.12318 -0.00013 -0.00032 -0.00001 -0.00033 2.12285 A80 2.08007 0.00007 0.00005 0.00019 0.00024 2.08031 A81 2.07831 0.00027 0.00121 0.00071 0.00192 2.08023 A82 2.05595 -0.00042 -0.00119 -0.00094 -0.00213 2.05382 A83 2.14891 0.00015 -0.00003 0.00024 0.00020 2.14911 A84 3.13043 0.00083 0.00454 -0.00051 0.00403 3.13446 A85 3.14204 -0.00011 -0.00055 -0.00283 -0.00339 3.13865 D1 0.01104 -0.00023 -0.00395 -0.00374 -0.00769 0.00334 D2 3.13889 -0.00076 -0.00616 -0.00946 -0.01561 3.12328 D3 0.00044 -0.00007 0.00319 0.00157 0.00476 0.00520 D4 3.09505 0.00030 0.00070 0.00417 0.00487 3.09992 D5 0.99067 0.00061 0.02307 -0.00473 0.01834 1.00902 D6 -1.13982 -0.00115 0.02401 -0.00457 0.01943 -1.12038 D7 3.04361 -0.00006 0.02325 -0.00315 0.02011 3.06372 D8 0.01651 0.00016 -0.00053 0.00360 0.00307 0.01959 D9 3.02522 -0.00007 0.01246 -0.00200 0.01045 3.03568 D10 -0.02302 -0.00001 0.00230 -0.00196 0.00033 -0.02268 D11 3.12477 0.00010 0.00224 -0.00070 0.00154 3.12630 D12 -3.01366 -0.00006 -0.01270 0.00413 -0.00857 -3.02224 D13 0.13412 0.00006 -0.01276 0.00539 -0.00737 0.12675 D14 -1.54485 -0.00036 -0.01356 0.00751 -0.00605 -1.55090 D15 2.60296 0.00016 -0.01539 0.00930 -0.00609 2.59687 D16 0.56164 0.00035 -0.01602 0.01032 -0.00570 0.55594 D17 1.43271 -0.00049 0.00263 0.00072 0.00335 1.43606 D18 -0.70266 0.00002 0.00080 0.00251 0.00331 -0.69935 D19 -2.74398 0.00022 0.00017 0.00353 0.00370 -2.74028 D20 -0.00548 -0.00028 -0.00141 -0.00431 -0.00573 -0.01121 D21 3.12331 0.00004 0.00232 -0.00155 0.00077 3.12407 D22 -0.00763 0.00028 0.00274 0.00323 0.00597 -0.00166 D23 -3.13616 -0.00005 -0.00107 0.00042 -0.00065 -3.13682 D24 0.01802 -0.00015 -0.00291 -0.00062 -0.00353 0.01449 D25 -3.13008 -0.00027 -0.00285 -0.00195 -0.00480 -3.13488 D26 -0.01944 0.00048 0.00358 0.00485 0.00843 -0.01101 D27 3.13635 0.00108 0.00585 0.01079 0.01666 -3.13018 D28 0.02006 -0.00054 -0.00107 -0.00366 -0.00473 0.01534 D29 -3.07407 -0.00073 -0.00762 -0.00391 -0.01152 -3.08559 D30 0.64575 0.00105 0.05538 0.02090 0.07629 0.72204 D31 2.77629 0.00212 0.05550 0.01823 0.07373 2.85002 D32 -1.38111 0.00093 0.05544 0.01983 0.07528 -1.30583 D33 2.76939 -0.00006 0.05696 0.01807 0.07503 2.84442 D34 -1.38326 0.00101 0.05708 0.01539 0.07247 -1.31078 D35 0.74253 -0.00017 0.05702 0.01700 0.07402 0.81656 D36 -1.41206 -0.00016 0.05478 0.01798 0.07277 -1.33929 D37 0.71848 0.00090 0.05490 0.01531 0.07021 0.78869 D38 2.84427 -0.00028 0.05484 0.01691 0.07176 2.91603 D39 -1.07101 -0.00031 0.01332 -0.00356 0.00976 -1.06126 D40 1.07671 -0.00109 0.01037 -0.00341 0.00696 1.08366 D41 3.13235 -0.00002 0.01316 -0.00326 0.00990 -3.14093 D42 3.07420 -0.00067 0.01744 -0.00220 0.01524 3.08943 D43 -1.06127 -0.00144 0.01449 -0.00205 0.01244 -1.04883 D44 0.99438 -0.00038 0.01728 -0.00190 0.01538 1.00976 D45 0.97527 -0.00004 0.01583 -0.00478 0.01105 0.98632 D46 3.12299 -0.00081 0.01288 -0.00463 0.00825 3.13124 D47 -1.10455 0.00025 0.01567 -0.00448 0.01119 -1.09335 D48 -0.04687 0.00030 0.00046 -0.00935 -0.00889 -0.05576 D49 3.13181 0.00033 0.00723 -0.01179 -0.00457 3.12724 D50 2.03265 -0.00051 -0.00362 -0.00898 -0.01259 2.02006 D51 -1.07185 -0.00047 0.00315 -0.01142 -0.00827 -1.08012 D52 -2.13539 0.00016 -0.00261 -0.00626 -0.00887 -2.14426 D53 1.04329 0.00020 0.00416 -0.00871 -0.00455 1.03874 D54 0.97150 0.00137 0.00997 -0.00444 0.00553 0.97703 D55 3.06913 0.00141 0.01115 -0.00519 0.00596 3.07509 D56 -1.11481 0.00136 0.01033 -0.00493 0.00540 -1.10941 D57 -1.17831 -0.00134 0.00997 -0.00579 0.00418 -1.17414 D58 0.91932 -0.00130 0.01115 -0.00654 0.00461 0.92393 D59 3.01856 -0.00134 0.01033 -0.00628 0.00405 3.02261 D60 3.04302 -0.00003 0.01164 -0.00499 0.00665 3.04967 D61 -1.14254 0.00001 0.01282 -0.00574 0.00708 -1.13545 D62 0.95671 -0.00003 0.01200 -0.00547 0.00652 0.96323 D63 2.86983 0.00000 -0.05044 0.01112 -0.03931 2.83052 D64 -0.28711 -0.00063 -0.05289 0.00472 -0.04817 -0.33527 D65 -1.26277 -0.00004 -0.05152 0.01119 -0.04033 -1.30310 D66 1.86348 -0.00067 -0.05397 0.00479 -0.04918 1.81429 D67 0.81082 -0.00063 -0.05393 0.01080 -0.04313 0.76769 D68 -2.34612 -0.00126 -0.05639 0.00440 -0.05199 -2.39810 D69 -0.01131 0.00035 -0.00195 0.00075 -0.00120 -0.01251 D70 3.07843 0.00067 0.00523 0.00105 0.00628 3.08471 D71 -3.10151 -0.00004 0.00084 -0.00205 -0.00122 -3.10273 D72 -0.01176 0.00028 0.00802 -0.00176 0.00626 -0.00550 D73 -2.79527 -0.00038 -0.01904 -0.01332 -0.03236 -2.82763 D74 0.36857 -0.00055 -0.02251 -0.01276 -0.03526 0.33331 D75 0.40047 -0.00066 -0.02652 -0.01359 -0.04011 0.36036 D76 -2.71887 -0.00083 -0.02999 -0.01302 -0.04301 -2.76188 D77 -3.11289 -0.00012 -0.00523 0.00075 -0.00449 -3.11738 D78 0.04983 -0.00012 -0.00562 0.00106 -0.00456 0.04527 D79 0.00649 0.00007 -0.00174 0.00022 -0.00152 0.00497 D80 -3.11398 0.00006 -0.00212 0.00052 -0.00159 -3.11557 D81 3.11391 0.00011 0.00556 -0.00157 0.00399 3.11790 D82 -0.00732 -0.00006 0.00493 0.00198 0.00691 -0.00041 D83 -0.00590 -0.00005 0.00214 -0.00101 0.00113 -0.00476 D84 -3.12713 -0.00023 0.00152 0.00254 0.00405 -3.12307 D85 -0.00319 -0.00003 0.00016 0.00032 0.00047 -0.00272 D86 -3.13396 -0.00004 -0.00088 0.00050 -0.00038 -3.13434 D87 3.11729 -0.00002 0.00057 0.00003 0.00061 3.11789 D88 -0.01348 -0.00003 -0.00046 0.00021 -0.00025 -0.01373 D89 -3.14155 0.00004 0.00106 -0.00021 0.00085 -3.14071 D90 -0.00073 -0.00002 0.00102 -0.00008 0.00094 0.00021 D91 -0.01067 0.00005 0.00208 -0.00039 0.00169 -0.00898 D92 3.13015 -0.00002 0.00204 -0.00026 0.00178 3.13194 D93 -3.14108 -0.00002 -0.00065 -0.00057 -0.00123 3.14088 D94 -0.00689 0.00004 0.00051 -0.00088 -0.00038 -0.00726 D95 0.00129 0.00004 -0.00061 -0.00071 -0.00132 -0.00003 D96 3.13548 0.00010 0.00055 -0.00102 -0.00047 3.13501 D97 0.00206 -0.00000 -0.00098 0.00126 0.00028 0.00234 D98 3.12330 0.00017 -0.00039 -0.00228 -0.00267 3.12062 D99 -3.13207 -0.00006 -0.00215 0.00157 -0.00058 -3.13265 D100 -0.01083 0.00010 -0.00156 -0.00197 -0.00354 -0.01436 D101 -3.10364 -0.00007 0.00383 -0.00057 0.00326 -3.10038 D102 0.02557 -0.00003 0.00365 -0.00197 0.00168 0.02725 D103 0.00269 -0.00008 -0.00257 0.00180 -0.00077 0.00192 D104 3.13190 -0.00004 -0.00275 0.00040 -0.00235 3.12955 D105 -0.03244 0.00010 -0.00174 -0.00054 -0.00228 -0.03472 D106 3.10271 0.00005 -0.00436 0.00100 -0.00337 3.09934 D107 -3.13816 0.00012 0.00480 -0.00289 0.00191 -3.13625 D108 -0.00300 0.00007 0.00217 -0.00135 0.00082 -0.00218 D109 3.13802 0.00008 0.00146 -0.00028 0.00118 3.13920 D110 -0.00070 0.00004 0.00164 -0.00119 0.00044 -0.00026 D111 0.00895 0.00004 0.00165 0.00113 0.00277 0.01172 D112 -3.12978 -0.00000 0.00182 0.00022 0.00204 -3.12774 D113 -3.13988 -0.00002 0.00005 -0.00089 -0.00084 -3.14072 D114 0.00072 -0.00004 -0.00044 -0.00053 -0.00098 -0.00026 D115 -0.00117 0.00002 -0.00012 0.00002 -0.00010 -0.00127 D116 3.13944 0.00000 -0.00061 0.00038 -0.00024 3.13920 D117 0.00092 -0.00004 -0.00035 0.00046 0.00012 0.00104 D118 -3.14118 -0.00003 -0.00095 0.00068 -0.00027 -3.14145 D119 -3.13967 -0.00002 0.00016 0.00010 0.00026 -3.13941 D120 0.00142 -0.00001 -0.00045 0.00032 -0.00013 0.00129 D121 3.13643 -0.00005 -0.00330 0.00174 -0.00156 3.13488 D122 0.00120 -0.00001 -0.00072 0.00022 -0.00050 0.00070 D123 -0.00467 -0.00006 -0.00271 0.00153 -0.00118 -0.00585 D124 -3.13990 -0.00001 -0.00013 0.00001 -0.00012 -3.14002 Item Value Threshold Converged? Maximum Force 0.003827 0.000002 NO RMS Force 0.000672 0.000001 NO Maximum Displacement 0.543537 0.000006 NO RMS Displacement 0.100735 0.000004 NO Predicted change in Energy=-3.756159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.137988 7.320747 6.430808 2 9 0 -1.966107 11.056546 3.096071 3 9 0 2.027488 9.523020 -0.244475 4 8 0 0.878234 8.111245 4.171977 5 7 0 1.455309 10.574310 5.223836 6 7 0 2.298749 9.926561 6.071040 7 7 0 3.444185 11.387270 4.755556 8 7 0 -0.577060 7.470341 6.441364 9 7 0 3.955776 5.547623 12.259617 10 6 0 3.468668 10.461869 5.747659 11 6 0 2.160892 11.421363 4.444534 12 6 0 0.066986 10.188366 5.154081 13 6 0 -0.153375 9.061982 4.099890 14 6 0 -1.535084 8.372235 4.327867 15 6 0 -1.797264 7.313665 3.254509 16 6 0 -1.608950 7.756575 5.697610 17 6 0 -2.287809 6.735523 7.802798 18 6 0 -0.933586 6.901311 7.642876 19 6 0 3.128165 5.775479 11.466758 20 6 0 0.110103 6.587489 8.620321 21 6 0 -0.124391 5.691147 9.672825 22 6 0 0.859668 5.422644 10.608433 23 6 0 2.111161 6.049587 10.506276 24 6 0 2.353684 6.945364 9.453915 25 6 0 1.364586 7.210025 8.520858 26 6 0 -0.071280 9.673221 2.708486 27 6 0 0.945462 9.298957 1.828980 28 6 0 1.037825 9.899537 0.581814 29 6 0 0.146748 10.875642 0.159696 30 6 0 -0.872691 11.256787 1.025865 31 6 0 -0.961883 10.654844 2.270074 32 1 0 4.376364 10.171412 6.258083 33 1 0 1.696454 12.034384 3.682781 34 1 0 0.871638 7.772542 5.083221 35 1 0 -2.314712 9.140525 4.264458 36 1 0 -2.819895 6.346913 8.659359 37 1 0 -1.083054 5.184778 9.746279 38 1 0 0.676086 4.723219 11.417404 39 1 0 3.319964 7.433828 9.380166 40 1 0 1.552586 7.920413 7.718704 41 1 0 1.664742 8.549005 2.133463 42 1 0 0.254506 11.322183 -0.822006 43 1 0 -1.598602 12.013906 0.751443 44 1 0 -0.539065 11.064252 4.912051 45 1 0 -0.206970 9.843298 6.151514 46 1 0 -0.978883 6.589243 3.240624 47 1 0 -2.731668 6.780158 3.445955 48 1 0 -1.865069 7.771673 2.264543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.142953 0.000000 3 F 8.723047 5.427684 0.000000 4 O 4.675173 4.233515 4.776917 0.000000 5 N 5.756807 4.057835 5.597769 2.739729 0.000000 6 N 6.039686 5.321307 6.334205 2.986583 1.359678 7 N 7.916317 5.668733 5.521120 4.202025 2.199050 8 N 2.565315 5.097186 7.463082 2.771057 3.904808 9 N 9.350961 12.222418 13.261764 9.025151 9.001229 10 C 7.347192 6.076293 6.234108 3.836476 2.083422 11 C 6.988452 4.357014 5.060465 3.560390 1.350058 12 C 4.486104 3.020366 5.781925 2.436613 1.442657 13 C 4.168092 2.876097 4.882850 1.404747 2.477550 14 C 2.845574 2.984733 5.909529 2.432389 3.820255 15 C 3.447676 3.750037 5.634968 2.938737 5.008921 16 C 1.750851 4.217272 7.186959 2.939292 4.189723 17 C 1.716871 6.397500 9.547278 5.009920 5.949643 18 C 2.550377 6.245440 8.823357 4.098021 5.004948 19 C 8.186167 11.131473 12.345385 7.983222 8.049926 20 C 3.985188 7.402733 9.533012 4.764412 5.407442 21 C 4.716783 8.685225 10.847427 6.092739 6.792219 22 C 6.085770 9.806194 11.660296 6.975450 7.475851 23 C 6.766007 9.828779 11.298247 6.774503 6.986232 24 C 6.280011 8.716914 10.040392 5.606701 5.645343 25 C 4.965253 7.437577 9.089579 4.467830 4.711369 26 C 5.366052 2.377852 3.625929 2.341612 3.077242 27 C 6.462561 3.629307 2.349510 2.627701 3.662173 28 C 7.635332 4.084577 1.343112 4.014066 4.709350 29 C 7.921718 3.622041 2.351622 4.927003 5.239146 30 C 7.059560 2.349767 3.609814 4.781024 4.848538 31 C 5.758762 1.360920 4.066979 3.670580 3.817592 32 H 8.038757 7.142039 6.944126 4.564323 3.124829 33 H 7.289845 3.835980 4.673314 4.037302 2.136543 34 H 4.254082 4.773494 5.725775 0.972178 2.865370 35 H 2.946599 2.271077 6.271481 3.356020 4.145986 36 H 2.452749 7.338922 10.623701 6.076646 6.924672 37 H 4.447186 8.915308 11.327444 6.594218 7.479495 38 H 6.794149 10.785954 12.683209 8.000988 8.555860 39 H 7.100468 8.975327 9.933224 5.791906 5.533051 40 H 4.900996 6.601914 8.136713 3.615307 3.643762 41 H 6.560640 4.516353 2.595164 2.228400 3.700828 42 H 8.951190 4.511431 2.591138 5.969842 6.209142 43 H 7.526662 2.559078 4.510531 5.750263 5.603669 44 H 4.803629 2.309609 5.962579 3.358079 2.077204 45 H 3.877129 3.728575 6.782629 2.845389 2.039151 46 H 3.920983 4.577369 5.458134 2.575421 5.073380 47 H 3.060504 4.358440 6.617561 3.915391 5.923447 48 H 4.379660 3.389991 4.951200 3.358470 5.257100 6 7 8 9 10 6 N 0.000000 7 N 2.275125 0.000000 8 N 3.800058 5.861289 0.000000 9 N 7.760111 9.522297 7.622041 0.000000 10 C 1.326589 1.356921 5.079211 8.172679 0.000000 11 C 2.213359 1.320885 5.205218 9.939715 2.080634 12 C 2.426957 3.605783 3.075639 9.335300 3.463896 13 C 3.262796 4.333509 2.862749 9.788615 4.218295 14 C 4.489193 5.836649 2.489596 10.051896 5.605346 15 C 5.615817 6.805895 3.416063 10.830898 6.622464 16 C 4.485354 6.293139 1.303800 8.882881 5.753549 17 C 5.849634 7.986250 2.306538 7.762518 7.158649 18 C 4.697957 6.901111 1.376422 6.859491 5.970700 19 C 6.858075 8.753988 6.469609 1.168539 7.401776 20 C 4.736920 7.006455 2.449382 5.395832 5.877326 21 C 6.064915 8.328271 3.716555 4.833203 7.146802 22 C 6.553180 8.747152 4.860218 3.511113 7.471800 23 C 5.893847 7.958555 5.076277 2.593989 6.629894 24 C 4.509367 6.557004 4.235602 3.520276 5.229276 25 C 3.775426 5.995966 2.856930 4.843157 4.763642 26 C 4.121648 4.414403 4.363814 11.156246 4.731782 27 C 4.496704 4.378300 5.189990 11.486195 4.803641 28 C 5.632252 5.042226 6.545470 12.799401 5.736825 29 C 6.362063 5.679506 7.181875 13.758800 6.513961 30 C 6.105843 5.706404 6.614545 13.494659 6.463330 31 C 5.060579 5.111507 5.262015 12.249818 5.635655 32 H 2.100338 2.145893 5.644979 7.587801 1.081115 33 H 3.241829 2.150388 5.797339 10.988390 3.142812 34 H 2.766266 4.448777 2.008633 8.121750 3.797172 35 H 5.016534 6.201124 3.247748 10.777315 6.115007 36 H 6.761198 8.937762 3.348418 7.714301 8.059583 37 H 6.886834 9.158282 4.049975 5.642547 8.034602 38 H 7.634882 9.821007 5.820484 3.485015 8.536781 39 H 4.266956 6.085405 4.881055 3.500466 4.731411 40 H 2.701145 4.937357 2.523798 5.659094 3.743712 41 H 4.219495 4.254121 4.974656 10.807225 4.469408 42 H 7.323986 6.425534 8.263457 14.770707 7.364202 43 H 6.916969 6.469566 7.352736 14.321382 7.283420 44 H 3.269676 3.999389 3.905949 10.228563 4.137997 45 H 2.508393 4.202795 2.419071 8.549280 3.749138 46 H 5.467341 6.699225 3.344029 10.333348 6.408054 47 H 6.488144 7.815478 3.753819 11.132012 7.569477 48 H 6.039068 6.889548 4.381278 11.778376 6.915055 11 12 13 14 15 11 C 0.000000 12 C 2.531439 0.000000 13 C 3.322843 1.558402 0.000000 14 C 4.792810 2.558826 1.561039 0.000000 15 C 5.827208 3.917616 2.544338 1.530166 0.000000 16 C 5.404867 3.002965 2.524975 1.503559 2.490056 17 C 7.281893 4.948018 4.866183 3.914149 4.611053 18 C 6.343190 4.242638 4.222556 3.676235 4.491519 19 C 9.062188 8.288201 8.708637 8.913630 9.698810 20 C 6.708895 4.998299 5.160119 4.931239 5.740847 21 C 8.086589 6.378139 6.513138 6.143848 6.828313 22 C 8.698935 7.286317 7.525435 7.340329 8.044591 23 C 8.099578 7.067824 7.432659 7.540725 8.334375 24 C 6.720538 5.851035 6.279410 6.590511 7.469849 25 C 5.914887 4.678618 5.027813 5.228765 6.143490 26 C 3.324523 2.503084 1.521959 2.541197 2.973999 27 C 3.580921 3.552332 2.533897 3.640928 3.673699 28 C 4.300912 4.683116 3.807534 4.794311 4.676298 29 C 4.765965 5.042082 4.347938 5.144828 5.103404 30 C 4.573512 4.366542 3.845025 4.434256 4.622760 31 C 3.881694 3.097365 2.557170 3.126240 3.581962 32 H 3.124044 4.448578 5.138790 6.473638 7.436522 33 H 1.082481 2.868392 3.525765 4.926490 5.888520 34 H 3.922243 2.547291 1.918397 2.592778 3.267690 35 H 5.026498 2.749888 2.169015 1.096408 2.150621 36 H 8.265775 5.947925 5.938913 4.951211 5.585050 37 H 8.804924 6.888162 6.912216 6.302651 6.869159 38 H 9.782162 8.334750 8.547449 8.274426 8.914075 39 H 6.450143 6.002428 6.526583 7.069499 7.982741 40 H 4.831860 3.732011 4.160444 4.608212 5.614150 41 H 3.719900 3.790048 2.726817 3.884011 3.842954 42 H 5.601838 6.085583 5.431384 6.198872 6.074204 43 H 5.303190 5.048762 4.691976 5.104568 5.328891 44 H 2.763307 1.092269 2.194868 2.929212 4.289221 45 H 3.318259 1.090411 2.196016 2.693251 4.161817 46 H 5.887017 4.208188 2.744858 2.161138 1.093036 47 H 6.817264 4.729275 3.504561 2.178139 1.092882 48 H 5.854994 4.233518 2.821931 2.174137 1.092887 16 17 18 19 20 16 C 0.000000 17 C 2.436228 0.000000 18 C 2.229720 1.373674 0.000000 19 C 7.723216 6.609014 5.690992 0.000000 20 C 3.586661 2.537762 1.463956 4.227324 0.000000 21 C 4.719347 3.044356 2.497996 3.715431 1.402206 22 C 5.971389 4.416090 3.767856 2.450979 2.423077 23 C 6.314768 5.208669 4.265557 1.425468 2.801856 24 C 5.519996 4.930890 3.753391 2.453567 2.420043 25 C 4.136588 3.752432 2.479465 3.721084 1.403984 26 C 3.869474 6.284511 5.724969 10.106244 6.671164 27 C 4.885721 7.260284 6.563606 10.491228 7.360176 28 C 6.145655 8.556484 7.920506 11.826216 8.743450 29 C 6.593903 9.026885 8.541687 12.757358 9.485345 30 C 5.883772 8.268688 7.922040 12.452463 8.969057 31 C 4.535049 6.908703 6.554145 11.185513 7.616965 32 H 6.478392 7.655238 6.388019 6.929107 6.051914 33 H 5.769305 7.805562 6.996278 10.090292 7.520935 34 H 2.555592 4.295767 3.251110 7.059017 3.807278 35 H 2.113609 4.278388 4.281974 9.634395 5.601005 36 H 3.496497 1.080663 2.213313 6.602079 2.940117 37 H 4.825187 2.762855 2.719031 4.587303 2.158473 38 H 6.865761 5.089148 4.645663 2.668779 3.408741 39 H 6.161135 5.867098 4.625412 2.672223 3.405417 40 H 3.755925 4.019909 2.688005 4.596858 2.161101 41 H 4.903891 7.145119 6.310296 9.846037 6.952968 42 H 7.661033 10.093960 9.623404 13.785411 10.563887 43 H 6.526067 8.835040 8.606552 13.269449 9.710042 44 H 3.564055 5.491121 4.994310 9.186070 5.849281 45 H 2.554602 4.088385 3.377487 7.478108 4.098272 46 H 2.792209 4.748486 4.413532 9.230349 5.488810 47 H 2.698858 4.379621 4.567486 9.984003 5.906509 48 H 3.442641 5.650184 5.527356 10.658233 6.760141 21 22 23 24 25 21 C 0.000000 22 C 1.384134 0.000000 23 C 2.412636 1.403470 0.000000 24 C 2.786007 2.425629 1.403103 0.000000 25 C 2.418898 2.794216 2.417825 1.385264 0.000000 26 C 8.022578 9.019049 8.871263 7.669580 6.474003 27 C 8.699815 9.597498 9.338775 8.103216 7.022858 28 C 10.085027 10.982140 10.699024 9.443135 8.388603 29 C 10.837534 11.807606 11.584535 10.329577 9.210261 30 C 10.310491 11.351824 11.220361 10.001494 8.806623 31 C 8.952117 10.011104 9.924062 8.738466 7.506766 32 H 7.210412 7.337813 6.337802 4.971113 4.791740 33 H 8.912506 9.611450 9.085695 7.722438 6.840436 34 H 5.136998 6.004177 5.823617 4.688672 3.518064 35 H 6.778359 8.009079 8.252426 7.317315 5.948193 36 H 2.953453 4.265249 5.273975 5.268338 4.274813 37 H 1.086665 2.138705 3.395365 3.872507 3.405029 38 H 2.149699 1.085049 2.156118 3.406986 3.879203 39 H 3.871197 3.406840 2.155331 1.085234 2.147558 40 H 3.405946 3.881948 3.403315 2.145562 1.087863 41 H 8.258954 9.069035 8.749307 7.525644 6.533129 42 H 11.916107 12.877333 12.632395 11.364754 10.267970 43 H 11.033659 12.109834 12.020491 10.818673 9.603206 44 H 7.190770 8.138364 7.966549 6.779510 5.612703 45 H 5.444888 6.367419 6.223337 5.085353 3.875268 46 H 6.550569 7.682828 7.913868 7.059590 5.810171 47 H 6.837964 8.126600 8.592721 7.872971 6.535956 48 H 7.889309 9.086398 9.311399 8.376618 7.063115 26 27 28 29 30 26 C 0.000000 27 C 1.395481 0.000000 28 C 2.409163 1.387318 0.000000 29 C 2.826603 2.431129 1.387438 0.000000 30 C 2.445640 2.789942 2.385243 1.390962 0.000000 31 C 1.396052 2.381377 2.723884 2.394057 1.385044 32 H 5.712212 5.670028 6.590887 7.454926 7.490442 33 H 3.106319 3.388675 3.821957 4.019502 3.776819 34 H 3.184500 3.595202 4.981404 5.864793 5.625370 35 H 2.781691 4.072516 5.037606 5.091020 4.128738 36 H 7.350653 8.339458 9.630674 10.077432 9.282710 37 H 8.408350 9.150135 10.522096 11.216102 10.628226 38 H 10.045215 10.627691 12.013956 12.840113 12.372159 39 H 7.811961 8.132489 9.418008 10.340815 10.098897 40 H 5.550816 6.079295 7.424090 8.237012 7.861772 41 H 2.146691 1.082821 2.150483 3.407830 3.872651 42 H 3.910189 3.405670 2.146677 1.083858 2.165520 43 H 3.411969 3.873538 3.383796 2.166115 1.084196 44 H 2.647544 3.850378 4.753324 4.805288 3.905229 45 H 3.449896 4.506518 5.707384 6.090381 5.358490 46 H 3.258502 3.610872 4.700471 5.397442 5.167437 47 H 3.998917 4.741333 5.669471 5.988135 5.417826 48 H 2.651538 3.228219 3.973182 4.255868 3.829512 31 32 33 34 35 31 C 0.000000 32 H 6.680928 0.000000 33 H 3.311438 4.157495 0.000000 34 H 4.425297 4.406584 4.561233 0.000000 35 H 2.846204 7.057461 4.980182 3.562945 0.000000 36 H 7.926755 8.495826 8.804037 5.333723 5.232077 37 H 9.264445 8.175530 9.560794 5.679918 6.871337 38 H 11.024553 8.366210 10.691991 7.032673 8.923122 39 H 8.902953 4.284595 7.500740 4.957093 7.799542 40 H 6.594485 3.895399 5.764905 2.726046 5.326957 41 H 3.369329 5.195920 3.814349 3.151663 4.552701 42 H 3.389085 8.272946 4.783256 6.917550 6.101854 43 H 2.135112 8.331751 4.410278 6.546415 4.594607 44 H 2.706738 5.174012 2.729433 3.585350 2.696854 45 H 4.036592 4.596299 3.810318 2.567620 2.915038 46 H 4.179876 7.114469 6.082967 2.867018 3.056422 47 H 4.419052 8.362582 6.875408 4.080353 2.532811 48 H 3.021332 7.788619 5.732935 3.928678 2.464873 36 37 38 39 40 36 H 0.000000 37 H 2.355540 0.000000 38 H 4.739734 2.469872 0.000000 39 H 6.276848 4.957705 4.299748 0.000000 40 H 4.741237 4.305968 4.966960 2.474035 0.000000 41 H 8.218789 8.764895 10.089878 7.516521 5.621621 42 H 11.140086 12.294123 13.911406 11.340223 9.284437 43 H 9.805178 11.305303 13.118348 10.937288 8.673488 44 H 6.441878 7.631114 9.165419 6.930810 4.704894 45 H 5.034021 5.949090 7.397607 5.354344 3.041316 46 H 5.728066 6.656345 8.548726 7.542373 5.313526 47 H 5.232119 6.705017 8.909983 8.500847 6.157223 48 H 6.620824 7.954870 9.976242 8.810834 6.438195 41 42 43 44 45 41 H 0.000000 42 H 4.291163 0.000000 43 H 4.956302 2.527494 0.000000 44 H 4.347848 5.794453 4.397172 0.000000 45 H 4.617708 7.143531 5.984058 1.771238 0.000000 46 H 3.472063 6.358217 6.000587 4.797167 4.433735 47 H 4.917303 6.911057 5.994694 5.030945 4.803850 48 H 3.616765 5.159990 4.511875 4.428167 4.706322 46 47 48 46 H 0.000000 47 H 1.775067 0.000000 48 H 1.770932 1.769132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364718 0.0795864 0.0657182 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3151.6283884871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3151.6236058795 Hartrees. 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-54107.chk" B after Tr= -0.063030 0.027907 -0.026503 Rot= 0.999998 -0.000783 -0.000484 0.001628 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27601906 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017402 -0.000332342 0.000198584 2 9 0.000165284 0.000020959 0.000088178 3 9 -0.000014295 0.000014975 -0.000060337 4 8 0.000378893 -0.000264889 0.000452842 5 7 0.000154408 0.000122086 -0.000061867 6 7 -0.000112867 0.000050691 0.000501879 7 7 -0.000202051 0.000287678 -0.000064138 8 7 -0.000286321 0.000062206 -0.000164484 9 7 0.000241098 0.000043721 -0.000045395 10 6 -0.000298707 -0.000286856 -0.000174017 11 6 0.000308131 -0.000134759 -0.000256301 12 6 0.000198799 -0.000159945 -0.000324131 13 6 -0.000321497 0.000098655 -0.000052863 14 6 -0.000083841 0.000264349 -0.000007251 15 6 -0.000075206 -0.000198437 -0.000061968 16 6 0.000345510 0.000071723 0.000098973 17 6 0.000098532 -0.000056647 -0.000056128 18 6 0.000073877 -0.000180725 0.000423538 19 6 -0.000400287 -0.000162739 0.000212381 20 6 -0.000304551 0.000391484 -0.000546510 21 6 0.000055697 0.000119071 0.000037104 22 6 -0.000076868 -0.000137940 -0.000069232 23 6 0.000423462 0.000259680 -0.000109784 24 6 0.000023773 -0.000063208 0.000026021 25 6 -0.000063478 -0.000127985 0.000060313 26 6 -0.000225193 0.000111043 0.000111886 27 6 0.000155103 0.000104389 0.000026328 28 6 -0.000045482 0.000046489 -0.000074653 29 6 0.000024890 -0.000055810 0.000033707 30 6 0.000080160 0.000002938 -0.000004680 31 6 -0.000049946 -0.000030533 0.000113930 32 1 0.000004050 -0.000023124 -0.000008042 33 1 -0.000030824 0.000101886 0.000034782 34 1 0.000374936 0.000146480 0.000098024 35 1 -0.000107291 -0.000016732 -0.000012519 36 1 -0.000134780 0.000011258 0.000042760 37 1 0.000000778 -0.000089823 0.000059484 38 1 -0.000010139 0.000007372 0.000013195 39 1 -0.000042523 -0.000031775 -0.000056803 40 1 -0.000051142 -0.000089257 -0.000067999 41 1 -0.000029316 0.000108574 -0.000052049 42 1 0.000009351 0.000013114 -0.000023826 43 1 -0.000007785 0.000001177 -0.000019918 44 1 -0.000068303 -0.000101577 -0.000147935 45 1 0.000004156 -0.000089606 -0.000089930 46 1 -0.000091674 0.000096115 -0.000019789 47 1 -0.000026098 0.000018794 -0.000036744 48 1 0.000022175 0.000057802 0.000035383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546510 RMS 0.000166424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662845 RMS 0.000150366 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities 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 20 22 23 24 25 26 27 DE= -2.86D-04 DEPred=-3.76D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 8.4090D-02 8.0406D-01 Trust test= 7.62D-01 RLast= 2.68D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 ITU= 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00285 0.00440 0.00469 0.00700 0.00971 Eigenvalues --- 0.01131 0.01359 0.01444 0.01625 0.01741 Eigenvalues --- 0.01769 0.01820 0.01948 0.02050 0.02055 Eigenvalues --- 0.02068 0.02133 0.02147 0.02153 0.02171 Eigenvalues --- 0.02187 0.02189 0.02215 0.02219 0.02228 Eigenvalues --- 0.02232 0.02244 0.02249 0.02255 0.02297 Eigenvalues --- 0.02342 0.02455 0.02490 0.02891 0.03069 Eigenvalues --- 0.03425 0.03605 0.04528 0.04887 0.05170 Eigenvalues --- 0.05447 0.05558 0.05677 0.05763 0.06288 Eigenvalues --- 0.07654 0.08217 0.09254 0.09934 0.12887 Eigenvalues --- 0.15343 0.15846 0.15962 0.15973 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16015 Eigenvalues --- 0.16033 0.16083 0.16182 0.17309 0.18340 Eigenvalues --- 0.19584 0.19869 0.20711 0.21815 0.22215 Eigenvalues --- 0.22453 0.22854 0.23353 0.23522 0.23567 Eigenvalues --- 0.23906 0.24150 0.24340 0.24789 0.25024 Eigenvalues --- 0.25296 0.25706 0.26009 0.26365 0.27126 Eigenvalues --- 0.28498 0.29311 0.29923 0.30346 0.31112 Eigenvalues --- 0.32779 0.33456 0.34402 0.34467 0.34534 Eigenvalues --- 0.34603 0.34780 0.35116 0.35264 0.35357 Eigenvalues --- 0.35402 0.35418 0.35492 0.35541 0.35625 Eigenvalues --- 0.35694 0.35894 0.36064 0.36985 0.38461 Eigenvalues --- 0.39880 0.41574 0.41785 0.42384 0.43315 Eigenvalues --- 0.44503 0.45208 0.45708 0.46011 0.46498 Eigenvalues --- 0.46530 0.46808 0.47090 0.47576 0.47773 Eigenvalues --- 0.48265 0.48519 0.49715 0.50544 0.52447 Eigenvalues --- 0.52699 0.53799 0.56546 0.57535 0.59665 Eigenvalues --- 0.61708 0.68856 1.22740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-4.38944805D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40744 -0.00741 0.01230 -0.27169 -0.19739 RFO-DIIS coefs: 0.05675 Iteration 1 RMS(Cart)= 0.01816186 RMS(Int)= 0.00006011 Iteration 2 RMS(Cart)= 0.00016765 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30863 0.00025 -0.00066 0.00099 0.00034 3.30897 R2 3.24442 -0.00007 0.00003 -0.00025 -0.00022 3.24420 R3 2.57177 -0.00007 -0.00011 0.00000 -0.00010 2.57166 R4 2.53811 0.00003 -0.00002 0.00006 0.00004 2.53816 R5 2.65459 0.00066 -0.00179 0.00137 -0.00041 2.65418 R6 1.83715 0.00004 0.00024 -0.00024 -0.00000 1.83715 R7 2.56942 -0.00002 0.00021 -0.00006 0.00016 2.56958 R8 2.55124 0.00011 -0.00035 0.00031 -0.00004 2.55120 R9 2.72623 -0.00012 0.00028 -0.00043 -0.00016 2.72607 R10 2.50689 -0.00013 0.00027 -0.00026 0.00001 2.50690 R11 2.56421 0.00023 -0.00064 0.00053 -0.00012 2.56409 R12 2.49611 -0.00028 0.00040 -0.00054 -0.00015 2.49596 R13 2.46383 -0.00044 0.00048 -0.00077 -0.00029 2.46354 R14 2.60106 0.00003 -0.00015 0.00010 -0.00005 2.60101 R15 2.20822 0.00013 -0.00008 0.00011 0.00002 2.20824 R16 2.04301 0.00001 -0.00004 0.00006 0.00002 2.04303 R17 2.04559 0.00004 -0.00011 0.00011 -0.00000 2.04559 R18 2.94495 -0.00060 0.00268 -0.00271 -0.00002 2.94493 R19 2.06409 -0.00001 0.00014 -0.00050 -0.00036 2.06373 R20 2.06058 -0.00006 -0.00011 0.00017 0.00006 2.06064 R21 2.94994 0.00049 0.00019 0.00050 0.00069 2.95063 R22 2.87609 0.00002 0.00013 0.00036 0.00050 2.87658 R23 2.89159 0.00010 -0.00101 0.00062 -0.00039 2.89120 R24 2.84132 0.00019 0.00012 0.00036 0.00048 2.84180 R25 2.07191 0.00007 0.00011 0.00035 0.00046 2.07237 R26 2.06554 -0.00014 0.00044 -0.00038 0.00005 2.06559 R27 2.06525 0.00001 0.00010 -0.00005 0.00005 2.06529 R28 2.06526 -0.00001 -0.00003 -0.00005 -0.00008 2.06517 R29 2.59587 -0.00007 0.00012 -0.00004 0.00008 2.59595 R30 2.04216 0.00010 -0.00017 0.00025 0.00007 2.04223 R31 2.76648 -0.00053 0.00124 -0.00155 -0.00031 2.76617 R32 2.69374 0.00002 0.00003 -0.00001 0.00002 2.69377 R33 2.64979 0.00006 -0.00005 0.00010 0.00005 2.64984 R34 2.65315 -0.00015 0.00028 -0.00047 -0.00019 2.65295 R35 2.61563 0.00003 -0.00007 0.00011 0.00004 2.61567 R36 2.05350 0.00005 -0.00015 0.00013 -0.00002 2.05348 R37 2.65217 0.00016 -0.00040 0.00052 0.00012 2.65229 R38 2.05045 0.00001 -0.00002 0.00001 -0.00001 2.05044 R39 2.65148 -0.00004 0.00016 -0.00026 -0.00011 2.65138 R40 2.61777 0.00006 -0.00002 0.00010 0.00008 2.61785 R41 2.05080 -0.00005 0.00015 -0.00017 -0.00002 2.05077 R42 2.05576 -0.00002 0.00027 -0.00035 -0.00008 2.05569 R43 2.63708 0.00015 -0.00022 0.00041 0.00019 2.63727 R44 2.63816 -0.00015 -0.00003 -0.00005 -0.00008 2.63808 R45 2.62165 0.00009 0.00005 0.00016 0.00021 2.62186 R46 2.04624 -0.00011 0.00013 -0.00030 -0.00017 2.04607 R47 2.62188 -0.00011 0.00008 -0.00028 -0.00019 2.62168 R48 2.62854 -0.00002 0.00009 -0.00011 -0.00002 2.62852 R49 2.04819 0.00003 -0.00004 0.00008 0.00004 2.04823 R50 2.61735 0.00006 -0.00018 0.00014 -0.00005 2.61731 R51 2.04883 0.00001 -0.00001 0.00002 0.00001 2.04884 A1 1.55784 0.00014 -0.00010 0.00044 0.00035 1.55818 A2 1.85346 0.00033 -0.00136 0.00209 0.00073 1.85419 A3 1.91174 0.00024 -0.00054 0.00103 0.00047 1.91220 A4 2.09398 -0.00033 0.00051 -0.00132 -0.00087 2.09310 A5 2.26906 0.00009 -0.00100 0.00035 -0.00070 2.26835 A6 1.77515 -0.00027 0.00037 -0.00107 -0.00068 1.77447 A7 1.77960 -0.00004 -0.00001 -0.00013 -0.00014 1.77946 A8 1.96461 0.00020 0.00007 0.00019 0.00026 1.96487 A9 2.02363 0.00019 -0.00020 0.00076 0.00055 2.02418 A10 2.11406 -0.00010 -0.00011 -0.00038 -0.00049 2.11357 A11 2.14548 -0.00008 0.00031 -0.00038 -0.00007 2.14540 A12 1.93440 -0.00011 0.00035 -0.00055 -0.00018 1.93422 A13 2.13801 0.00006 -0.00035 0.00059 0.00024 2.13825 A14 2.21075 0.00004 0.00000 -0.00006 -0.00007 2.21068 A15 1.94136 -0.00005 -0.00140 -0.00010 -0.00150 1.93986 A16 1.90725 0.00016 -0.00112 0.00120 0.00007 1.90733 A17 1.85689 0.00001 0.00085 0.00029 0.00114 1.85803 A18 1.92970 -0.00020 -0.00011 -0.00066 -0.00078 1.92892 A19 1.93320 0.00003 0.00235 -0.00155 0.00081 1.93400 A20 1.89342 0.00006 -0.00055 0.00092 0.00037 1.89379 A21 1.92904 -0.00023 0.00258 -0.00296 -0.00038 1.92866 A22 1.92140 0.00020 -0.00213 0.00335 0.00122 1.92262 A23 1.85367 0.00025 0.00008 0.00148 0.00155 1.85522 A24 1.92381 0.00020 -0.00045 -0.00092 -0.00137 1.92244 A25 1.89708 -0.00038 0.00052 -0.00155 -0.00103 1.89605 A26 1.93768 -0.00004 -0.00051 0.00059 0.00008 1.93776 A27 1.93359 0.00008 -0.00004 0.00050 0.00047 1.93406 A28 1.93633 0.00006 -0.00028 -0.00036 -0.00064 1.93569 A29 1.88738 -0.00002 -0.00176 0.00126 -0.00050 1.88688 A30 1.92554 -0.00011 0.00165 -0.00044 0.00121 1.92675 A31 1.89902 -0.00009 0.00101 -0.00114 -0.00013 1.89890 A32 1.88040 0.00007 -0.00064 0.00017 -0.00048 1.87992 A33 1.91678 0.00003 -0.00064 0.00035 -0.00029 1.91649 A34 1.94049 0.00004 0.00045 0.00017 0.00061 1.94110 A35 1.93490 -0.00012 0.00112 -0.00099 0.00013 1.93504 A36 1.89530 0.00001 -0.00080 0.00044 -0.00036 1.89494 A37 1.88883 0.00003 0.00016 0.00002 0.00018 1.88901 A38 1.88621 0.00002 -0.00033 0.00003 -0.00030 1.88592 A39 1.97975 -0.00022 0.00013 -0.00056 -0.00044 1.97931 A40 2.12507 0.00036 -0.00118 0.00059 -0.00061 2.12447 A41 2.17815 -0.00014 0.00110 -0.00004 0.00105 2.17920 A42 1.93265 -0.00019 0.00031 -0.00064 -0.00034 1.93231 A43 2.10850 -0.00001 0.00033 -0.00042 -0.00011 2.10839 A44 2.24091 0.00020 -0.00035 0.00103 0.00067 2.24158 A45 1.98983 0.00006 -0.00038 0.00056 0.00019 1.99001 A46 2.07920 -0.00049 0.00100 -0.00188 -0.00088 2.07832 A47 2.21333 0.00042 -0.00065 0.00132 0.00067 2.21401 A48 2.11644 0.00025 -0.00077 0.00144 0.00067 2.11711 A49 2.08824 -0.00014 0.00031 -0.00077 -0.00046 2.08778 A50 2.07835 -0.00010 0.00044 -0.00062 -0.00018 2.07817 A51 2.10887 0.00001 0.00012 -0.00007 0.00005 2.10892 A52 2.08995 0.00008 -0.00041 0.00073 0.00032 2.09027 A53 2.08418 -0.00010 0.00032 -0.00069 -0.00036 2.08381 A54 2.09222 0.00006 -0.00038 0.00049 0.00010 2.09232 A55 2.10449 -0.00004 0.00035 -0.00037 -0.00003 2.10446 A56 2.08643 -0.00002 0.00004 -0.00011 -0.00008 2.08636 A57 2.09584 -0.00008 0.00001 0.00020 0.00021 2.09605 A58 2.09996 0.00021 -0.00031 0.00033 0.00002 2.09998 A59 2.08738 -0.00012 0.00030 -0.00052 -0.00023 2.08715 A60 2.09872 0.00001 0.00031 -0.00021 0.00010 2.09882 A61 2.08544 0.00004 -0.00057 0.00035 -0.00022 2.08522 A62 2.09900 -0.00005 0.00026 -0.00014 0.00012 2.09912 A63 2.10082 0.00015 -0.00079 0.00093 0.00015 2.10096 A64 2.09001 -0.00016 0.00099 -0.00135 -0.00036 2.08965 A65 2.09212 0.00001 -0.00018 0.00043 0.00025 2.09237 A66 2.10340 0.00040 0.00020 0.00084 0.00103 2.10443 A67 2.13540 -0.00034 -0.00011 -0.00063 -0.00074 2.13465 A68 2.04369 -0.00005 0.00008 -0.00035 -0.00027 2.04341 A69 2.09322 0.00001 -0.00020 0.00028 0.00008 2.09331 A70 2.08577 0.00004 0.00016 0.00009 0.00025 2.08602 A71 2.10411 -0.00005 0.00004 -0.00036 -0.00032 2.10379 A72 2.07231 0.00007 -0.00025 0.00033 0.00009 2.07240 A73 2.07520 -0.00006 0.00012 -0.00022 -0.00010 2.07510 A74 2.13567 -0.00002 0.00013 -0.00011 0.00002 2.13569 A75 2.06465 -0.00000 0.00000 -0.00006 -0.00006 2.06459 A76 2.09620 -0.00001 0.00013 -0.00008 0.00005 2.09625 A77 2.12233 0.00002 -0.00013 0.00014 0.00001 2.12234 A78 2.08002 0.00003 -0.00023 0.00027 0.00004 2.08006 A79 2.12285 -0.00004 0.00020 -0.00029 -0.00009 2.12277 A80 2.08031 0.00000 0.00003 0.00002 0.00005 2.08036 A81 2.08023 -0.00014 -0.00042 -0.00001 -0.00044 2.07979 A82 2.05382 0.00011 0.00021 0.00003 0.00024 2.05406 A83 2.14911 0.00003 0.00022 -0.00002 0.00020 2.14931 A84 3.13446 0.00042 0.00032 0.00268 0.00300 3.13746 A85 3.13865 0.00013 -0.00013 0.00311 0.00297 3.14162 D1 0.00334 0.00011 -0.00006 0.00297 0.00291 0.00626 D2 3.12328 0.00002 0.00107 0.00249 0.00357 3.12684 D3 0.00520 -0.00011 -0.00073 -0.00291 -0.00365 0.00156 D4 3.09992 -0.00004 0.00438 -0.00335 0.00103 3.10094 D5 1.00902 0.00000 -0.00981 -0.00350 -0.01332 0.99570 D6 -1.12038 -0.00022 -0.00954 -0.00263 -0.01216 -1.13254 D7 3.06372 -0.00043 -0.00781 -0.00605 -0.01386 3.04986 D8 0.01959 -0.00010 0.00069 -0.00171 -0.00102 0.01857 D9 3.03568 -0.00010 -0.00781 -0.00125 -0.00907 3.02660 D10 -0.02268 0.00002 -0.00099 0.00119 0.00020 -0.02248 D11 3.12630 0.00007 -0.00116 0.00273 0.00157 3.12788 D12 -3.02224 0.00006 0.00851 0.00082 0.00931 -3.01292 D13 0.12675 0.00011 0.00834 0.00236 0.01069 0.13744 D14 -1.55090 -0.00014 0.00841 -0.00305 0.00536 -1.54554 D15 2.59687 0.00004 0.01025 -0.00297 0.00728 2.60415 D16 0.55594 -0.00012 0.01100 -0.00481 0.00619 0.56213 D17 1.43606 -0.00014 -0.00200 -0.00247 -0.00447 1.43159 D18 -0.69935 0.00004 -0.00016 -0.00239 -0.00255 -0.70190 D19 -2.74028 -0.00013 0.00059 -0.00423 -0.00364 -2.74392 D20 -0.01121 0.00015 -0.00020 0.00178 0.00158 -0.00964 D21 3.12407 0.00003 -0.00146 0.00135 -0.00011 3.12396 D22 -0.00166 -0.00014 -0.00036 -0.00111 -0.00147 -0.00313 D23 -3.13682 -0.00002 0.00092 -0.00067 0.00025 -3.13657 D24 0.01449 0.00007 0.00080 -0.00011 0.00070 0.01518 D25 -3.13488 0.00001 0.00098 -0.00172 -0.00075 -3.13563 D26 -0.01101 -0.00008 0.00084 -0.00217 -0.00132 -0.01234 D27 -3.13018 0.00000 -0.00030 -0.00168 -0.00198 -3.13216 D28 0.01534 -0.00000 -0.00145 -0.00013 -0.00158 0.01375 D29 -3.08559 -0.00002 -0.00073 -0.00041 -0.00114 -3.08673 D30 0.72204 -0.00014 -0.01059 -0.00035 -0.01094 0.71109 D31 2.85002 0.00009 -0.01185 0.00127 -0.01058 2.83944 D32 -1.30583 -0.00009 -0.01243 0.00043 -0.01200 -1.31783 D33 2.84442 -0.00010 -0.01305 0.00064 -0.01241 2.83202 D34 -1.31078 0.00012 -0.01431 0.00227 -0.01204 -1.32282 D35 0.81656 -0.00005 -0.01489 0.00143 -0.01346 0.80310 D36 -1.33929 -0.00013 -0.01228 0.00035 -0.01193 -1.35122 D37 0.78869 0.00009 -0.01354 0.00197 -0.01156 0.77713 D38 2.91603 -0.00009 -0.01411 0.00113 -0.01298 2.90304 D39 -1.06126 -0.00028 -0.00506 -0.00404 -0.00910 -1.07036 D40 1.08366 -0.00032 -0.00316 -0.00451 -0.00767 1.07599 D41 -3.14093 -0.00020 -0.00518 -0.00373 -0.00892 3.13334 D42 3.08943 -0.00025 -0.00658 -0.00195 -0.00853 3.08091 D43 -1.04883 -0.00029 -0.00468 -0.00241 -0.00709 -1.05592 D44 1.00976 -0.00017 -0.00670 -0.00164 -0.00834 1.00142 D45 0.98632 0.00013 -0.00660 0.00022 -0.00638 0.97994 D46 3.13124 0.00009 -0.00470 -0.00024 -0.00495 3.12629 D47 -1.09335 0.00021 -0.00673 0.00053 -0.00619 -1.09955 D48 -0.05576 0.00025 0.00327 -0.00040 0.00287 -0.05289 D49 3.12724 0.00034 -0.00111 0.00363 0.00253 3.12977 D50 2.02006 -0.00008 0.00662 -0.00388 0.00273 2.02279 D51 -1.08012 0.00000 0.00224 0.00016 0.00239 -1.07773 D52 -2.14426 -0.00012 0.00607 -0.00567 0.00041 -2.14385 D53 1.03874 -0.00003 0.00170 -0.00163 0.00007 1.03881 D54 0.97703 0.00001 -0.00638 0.00174 -0.00464 0.97238 D55 3.07509 0.00007 -0.00751 0.00262 -0.00489 3.07020 D56 -1.10941 0.00004 -0.00688 0.00211 -0.00477 -1.11418 D57 -1.17414 -0.00005 -0.00715 0.00215 -0.00500 -1.17913 D58 0.92393 0.00001 -0.00829 0.00304 -0.00525 0.91868 D59 3.02261 -0.00002 -0.00765 0.00253 -0.00512 3.01749 D60 3.04967 -0.00002 -0.00793 0.00288 -0.00505 3.04462 D61 -1.13545 0.00003 -0.00906 0.00376 -0.00530 -1.14075 D62 0.96323 0.00001 -0.00843 0.00326 -0.00518 0.95806 D63 2.83052 0.00003 0.01489 0.00397 0.01886 2.84939 D64 -0.33527 -0.00007 0.01614 0.00343 0.01958 -0.31570 D65 -1.30310 0.00009 0.01581 0.00406 0.01987 -1.28323 D66 1.81429 -0.00000 0.01706 0.00352 0.02058 1.83487 D67 0.76769 -0.00004 0.01758 0.00254 0.02012 0.78781 D68 -2.39810 -0.00013 0.01883 0.00200 0.02083 -2.37728 D69 -0.01251 0.00009 0.00138 0.00239 0.00376 -0.00875 D70 3.08471 0.00009 0.00063 0.00260 0.00323 3.08794 D71 -3.10273 0.00002 -0.00425 0.00292 -0.00133 -3.10406 D72 -0.00550 0.00002 -0.00500 0.00313 -0.00186 -0.00736 D73 -2.82763 -0.00013 -0.01496 -0.00062 -0.01557 -2.84321 D74 0.33331 -0.00021 -0.01351 -0.00424 -0.01775 0.31556 D75 0.36036 -0.00014 -0.01415 -0.00090 -0.01504 0.34532 D76 -2.76188 -0.00022 -0.01270 -0.00452 -0.01722 -2.77910 D77 -3.11738 -0.00006 0.00210 -0.00312 -0.00102 -3.11840 D78 0.04527 -0.00004 0.00027 -0.00164 -0.00137 0.04390 D79 0.00497 0.00002 0.00066 0.00048 0.00114 0.00611 D80 -3.11557 0.00004 -0.00116 0.00196 0.00079 -3.11478 D81 3.11790 0.00007 -0.00253 0.00372 0.00119 3.11909 D82 -0.00041 0.00000 -0.00369 0.00313 -0.00057 -0.00098 D83 -0.00476 -0.00001 -0.00111 0.00016 -0.00095 -0.00571 D84 -3.12307 -0.00008 -0.00227 -0.00044 -0.00271 -3.12578 D85 -0.00272 -0.00000 0.00013 -0.00035 -0.00021 -0.00293 D86 -3.13434 -0.00002 0.00006 -0.00030 -0.00024 -3.13457 D87 3.11789 -0.00002 0.00195 -0.00181 0.00014 3.11804 D88 -0.01373 -0.00003 0.00188 -0.00175 0.00012 -0.01361 D89 -3.14071 0.00000 -0.00067 0.00070 0.00003 -3.14068 D90 0.00021 -0.00003 -0.00050 -0.00041 -0.00091 -0.00070 D91 -0.00898 0.00001 -0.00059 0.00064 0.00005 -0.00893 D92 3.13194 -0.00002 -0.00043 -0.00046 -0.00089 3.13105 D93 3.14088 0.00001 0.00023 -0.00006 0.00016 3.14105 D94 -0.00726 0.00002 -0.00007 0.00045 0.00038 -0.00688 D95 -0.00003 0.00004 0.00006 0.00105 0.00110 0.00107 D96 3.13501 0.00005 -0.00024 0.00156 0.00132 3.13632 D97 0.00234 -0.00002 0.00075 -0.00092 -0.00017 0.00217 D98 3.12062 0.00005 0.00194 -0.00035 0.00158 3.12221 D99 -3.13265 -0.00003 0.00105 -0.00143 -0.00038 -3.13303 D100 -0.01436 0.00003 0.00224 -0.00087 0.00137 -0.01300 D101 -3.10038 0.00000 -0.00245 0.00041 -0.00205 -3.10243 D102 0.02725 0.00003 -0.00257 0.00165 -0.00092 0.02633 D103 0.00192 -0.00009 0.00169 -0.00343 -0.00173 0.00018 D104 3.12955 -0.00006 0.00158 -0.00219 -0.00061 3.12894 D105 -0.03472 0.00006 0.00158 0.00007 0.00165 -0.03307 D106 3.09934 -0.00002 0.00303 -0.00143 0.00160 3.10094 D107 -3.13625 0.00014 -0.00266 0.00395 0.00129 -3.13496 D108 -0.00218 0.00005 -0.00121 0.00245 0.00124 -0.00094 D109 3.13920 0.00005 -0.00091 0.00174 0.00083 3.14003 D110 -0.00026 0.00006 -0.00128 0.00215 0.00086 0.00061 D111 0.01172 0.00002 -0.00079 0.00049 -0.00031 0.01141 D112 -3.12774 0.00003 -0.00117 0.00089 -0.00027 -3.12801 D113 -3.14072 0.00002 -0.00011 0.00075 0.00064 -3.14008 D114 -0.00026 -0.00001 0.00010 -0.00017 -0.00007 -0.00033 D115 -0.00127 0.00001 0.00026 0.00035 0.00061 -0.00066 D116 3.13920 -0.00002 0.00047 -0.00058 -0.00011 3.13909 D117 0.00104 -0.00004 0.00027 -0.00139 -0.00112 -0.00008 D118 -3.14145 -0.00004 0.00042 -0.00112 -0.00070 3.14104 D119 -3.13941 -0.00001 0.00005 -0.00045 -0.00039 -3.13980 D120 0.00129 -0.00001 0.00020 -0.00018 0.00002 0.00131 D121 3.13488 -0.00007 0.00165 -0.00151 0.00014 3.13502 D122 0.00070 0.00001 0.00023 -0.00003 0.00020 0.00089 D123 -0.00585 -0.00007 0.00150 -0.00177 -0.00026 -0.00611 D124 -3.14002 0.00001 0.00008 -0.00029 -0.00021 -3.14023 Item Value Threshold Converged? Maximum Force 0.000663 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.101826 0.000006 NO RMS Displacement 0.018109 0.000004 NO Predicted change in Energy=-1.888372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.135196 7.285141 6.413908 2 9 0 -1.963602 11.061452 3.102631 3 9 0 2.021679 9.529663 -0.248412 4 8 0 0.876757 8.111127 4.171628 5 7 0 1.454716 10.560911 5.235633 6 7 0 2.286161 9.901764 6.086032 7 7 0 3.455766 11.346522 4.773611 8 7 0 -0.577281 7.473839 6.439900 9 7 0 3.964881 5.588038 12.259606 10 6 0 3.464274 10.420392 5.765210 11 6 0 2.174156 11.398143 4.458425 12 6 0 0.063904 10.186621 5.154595 13 6 0 -0.154880 9.061455 4.098793 14 6 0 -1.537793 8.372841 4.325385 15 6 0 -1.806168 7.323554 3.244763 16 6 0 -1.608834 7.748225 5.691496 17 6 0 -2.284693 6.710340 7.789952 18 6 0 -0.932020 6.894740 7.637094 19 6 0 3.133212 5.807799 11.468694 20 6 0 0.111734 6.591255 8.617484 21 6 0 -0.119737 5.701405 9.676187 22 6 0 0.865341 5.442320 10.613407 23 6 0 2.115071 6.072150 10.506665 24 6 0 2.354923 6.960352 9.447368 25 6 0 1.364707 7.215752 8.512857 26 6 0 -0.072069 9.676097 2.708643 27 6 0 0.943341 9.303118 1.826894 28 6 0 1.033902 9.905645 0.580410 29 6 0 0.142977 10.883137 0.161529 30 6 0 -0.874024 11.264288 1.030538 31 6 0 -0.961786 10.659999 2.273684 32 1 0 4.366213 10.117528 6.278643 33 1 0 1.720539 12.018284 3.695917 34 1 0 0.877331 7.780049 5.085693 35 1 0 -2.315665 9.143890 4.270214 36 1 0 -2.816081 6.309897 8.641530 37 1 0 -1.076807 5.192678 9.753824 38 1 0 0.683965 4.748044 11.427290 39 1 0 3.320195 7.450118 9.369348 40 1 0 1.550975 7.919232 7.704292 41 1 0 1.662482 8.551958 2.128403 42 1 0 0.249321 11.331241 -0.819636 43 1 0 -1.599350 12.022978 0.758906 44 1 0 -0.532477 11.066818 4.905162 45 1 0 -0.222592 9.845088 6.149752 46 1 0 -0.987215 6.600046 3.219511 47 1 0 -2.738723 6.787142 3.437237 48 1 0 -1.880889 7.789937 2.259264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157297 0.000000 3 F 8.718815 5.427552 0.000000 4 O 4.669672 4.232589 4.781196 0.000000 5 N 5.760755 4.060189 5.608891 2.732688 0.000000 6 N 6.028709 5.320342 6.350873 2.976196 1.359763 7 N 7.913670 5.678290 5.529764 4.181083 2.198829 8 N 2.564997 5.092172 7.464216 2.768650 3.887066 9 N 9.352189 12.204727 13.257562 9.017643 8.964742 10 C 7.335095 6.079648 6.248050 3.816734 2.082912 11 C 6.994993 4.367216 5.066436 3.545416 1.350038 12 C 4.498744 3.014409 5.784198 2.436109 1.442574 13 C 4.171011 2.874683 4.884139 1.404529 2.476201 14 C 2.845473 2.984136 5.909965 2.433554 3.817239 15 C 3.436753 3.743912 5.632193 2.945749 5.007735 16 C 1.751030 4.219664 7.185865 2.935960 4.183821 17 C 1.716755 6.403613 9.545088 5.004922 5.944294 18 C 2.550015 6.243957 8.823171 4.093986 4.990424 19 C 8.186961 11.116177 12.344162 7.977724 8.016263 20 C 3.984944 7.396167 9.533428 4.760348 5.385043 21 C 4.716320 8.679952 10.850754 6.090971 6.768472 22 C 6.085728 9.797414 11.662873 6.972746 7.447670 23 C 6.766632 9.815723 11.297557 6.769309 6.954770 24 C 6.280826 8.701974 10.035963 5.598454 5.613654 25 C 4.965836 7.425469 9.085462 4.459380 4.683843 26 C 5.369209 2.377464 3.626209 2.343016 3.082149 27 C 6.461222 3.628989 2.349686 2.631170 3.669203 28 C 7.634010 4.084424 1.343134 4.017690 4.719910 29 C 7.923651 3.622093 2.351481 4.929844 5.250811 30 C 7.065916 2.349870 3.609672 4.782687 4.858044 31 C 5.766700 1.360865 4.066902 3.671400 3.823930 32 H 8.019467 7.144551 6.960235 4.543288 3.124304 33 H 7.305360 3.852325 4.673505 4.025437 2.136661 34 H 4.255521 4.771901 5.729167 0.972177 2.844125 35 H 2.953303 2.272498 6.275297 3.356766 4.141951 36 H 2.452598 7.347340 10.620823 6.071368 6.921775 37 H 4.446393 8.914443 11.333789 6.595050 7.459262 38 H 6.793883 10.778157 12.687607 7.999508 8.527608 39 H 7.101683 8.957230 9.925318 5.781316 5.499513 40 H 4.901771 6.587950 8.127764 3.601543 3.616907 41 H 6.556530 4.516100 2.595030 2.233039 3.705932 42 H 8.952655 4.511540 2.590990 5.972899 6.221950 43 H 7.535580 2.559348 4.510339 5.751552 5.613025 44 H 4.832343 2.301578 5.953644 3.355610 2.077039 45 H 3.886691 3.714243 6.787691 2.850994 2.039947 46 H 3.909904 4.568495 5.446337 2.581527 5.071117 47 H 3.043972 4.356892 6.615652 3.919689 5.921190 48 H 4.369115 3.379486 4.954303 3.371187 5.259593 6 7 8 9 10 6 N 0.000000 7 N 2.275467 0.000000 8 N 3.770854 5.834352 0.000000 9 N 7.716174 9.458301 7.619479 0.000000 10 C 1.326594 1.356856 5.046934 8.110452 0.000000 11 C 2.213775 1.320807 5.186214 9.890523 2.080406 12 C 2.426344 3.604892 3.069578 9.319108 3.462660 13 C 3.257901 4.325930 2.860023 9.779362 4.209742 14 C 4.478851 5.829178 2.490374 10.049200 5.593410 15 C 5.609557 6.797764 3.426609 10.843635 6.612157 16 C 4.468151 6.280162 1.303647 8.881034 5.734312 17 C 5.829343 7.971535 2.306692 7.764956 7.135453 18 C 4.669547 6.875359 1.376397 6.859645 5.938145 19 C 6.815504 8.695150 6.467783 1.168551 7.342707 20 C 4.700623 6.969252 2.448586 5.396132 5.834148 21 C 6.026655 8.287751 3.718121 4.834357 7.099980 22 C 6.511720 8.699030 4.860699 3.512599 7.418940 23 C 5.851257 7.904706 5.074650 2.594024 6.573352 24 C 4.467125 6.503410 4.231590 3.519076 5.173086 25 C 3.735401 5.951282 2.852206 4.842364 4.714601 26 C 4.125400 4.415884 4.362047 11.145855 4.733107 27 C 4.505752 4.378461 5.190219 11.479242 4.807675 28 C 5.646241 5.052176 6.545472 12.792028 5.749246 29 C 6.376211 5.697420 7.180531 13.748036 6.530420 30 C 6.115657 5.724023 6.611864 13.480607 6.476890 31 C 5.065380 5.122081 5.258975 12.235828 5.642533 32 H 2.100065 2.145801 5.608318 7.513272 1.081126 33 H 3.242258 2.150279 5.784583 10.941750 3.142586 34 H 2.736267 4.411967 2.010855 8.111899 3.758382 35 H 5.004835 6.197937 3.243237 10.766603 6.105094 36 H 6.742770 8.925495 3.348755 7.719650 8.038174 37 H 6.851113 9.122310 4.054050 5.643923 7.991211 38 H 7.593214 9.772115 5.821921 3.487514 8.483207 39 H 4.226104 6.026702 4.875710 3.498079 4.672590 40 H 2.662649 4.895247 2.515261 5.657940 3.698183 41 H 4.227739 4.245301 4.976734 10.804033 4.468094 42 H 7.340325 6.447165 8.262183 14.759957 7.384156 43 H 6.926400 6.490736 7.349352 14.305077 7.298744 44 H 3.270555 4.000203 3.907290 10.214260 4.139030 45 H 2.510203 4.204568 2.415121 8.543285 3.751244 46 H 5.461985 6.684635 3.361914 10.357159 6.394637 47 H 6.478152 7.806763 3.762894 11.144970 7.556265 48 H 6.038896 6.888477 4.390561 11.791022 6.912432 11 12 13 14 15 11 C 0.000000 12 C 2.530929 0.000000 13 C 3.318713 1.558390 0.000000 14 C 4.790482 2.557894 1.561404 0.000000 15 C 5.823936 3.916858 2.544882 1.529958 0.000000 16 C 5.399387 3.005344 2.524928 1.503813 2.491143 17 C 7.277081 4.954346 4.867084 3.914716 4.611265 18 C 6.327156 4.241597 4.221158 3.676841 4.498954 19 C 9.017517 8.274212 8.701337 8.912048 9.712262 20 C 6.682629 4.992048 5.156699 4.931238 5.751586 21 C 8.058524 6.371474 6.511413 6.146425 6.843875 22 C 8.664216 7.276629 7.521914 7.341815 8.060578 23 C 8.059212 7.055552 7.426267 7.539551 8.347296 24 C 6.679537 5.838277 6.270646 6.586583 7.477894 25 C 5.880989 4.668627 5.019933 5.224776 6.149706 26 C 3.327568 2.502359 1.522221 2.541786 2.971360 27 C 3.581759 3.553531 2.534959 3.641964 3.672714 28 C 4.308913 4.684336 3.808527 4.794574 4.672469 29 C 4.780610 5.042033 4.348482 5.144343 5.096679 30 C 4.589088 4.364506 3.844974 4.433629 4.615308 31 C 3.892568 3.094475 2.556846 3.126076 3.576010 32 H 3.123825 4.447260 5.129066 6.458827 7.423545 33 H 1.082479 2.868305 3.524534 4.929728 5.889117 34 H 3.894333 2.541259 1.918706 2.600442 3.286119 35 H 5.027482 2.744407 2.169141 1.096651 2.150526 36 H 8.263842 5.956679 5.940499 4.951654 5.583236 37 H 8.781675 6.884301 6.913521 6.308241 6.887705 38 H 9.747285 8.325220 8.544942 8.277223 8.932399 39 H 6.404488 5.987989 6.515466 7.063500 7.987875 40 H 4.798628 3.722014 4.149005 4.600355 5.613612 41 H 3.713702 3.792810 2.728521 3.885945 3.845356 42 H 5.618486 6.085718 5.431965 6.198156 6.066789 43 H 5.321298 5.045860 4.691690 5.103632 5.320418 44 H 2.763190 1.092078 2.194149 2.933310 4.288501 45 H 3.319183 1.090442 2.196611 2.688044 4.159905 46 H 5.878003 4.208672 2.743074 2.160763 1.093063 47 H 6.814730 4.728688 3.505197 2.178413 1.092906 48 H 5.856522 4.231932 2.824842 2.174016 1.092842 16 17 18 19 20 16 C 0.000000 17 C 2.436700 0.000000 18 C 2.229767 1.373715 0.000000 19 C 7.721934 6.610704 5.691108 0.000000 20 C 3.586131 2.538080 1.463794 4.227591 0.000000 21 C 4.720661 3.043496 2.498350 3.715653 1.402235 22 C 5.971930 4.416162 3.768087 2.451189 2.423156 23 C 6.313679 5.210157 4.265661 1.425479 2.802113 24 C 5.517126 4.933110 3.753051 2.453543 2.420090 25 C 4.133467 3.754484 2.478904 3.721144 1.403882 26 C 3.869852 6.285787 5.724079 10.098319 6.668166 27 C 4.885330 7.259529 6.563207 10.486997 7.359205 28 C 6.145057 8.555732 7.920049 11.821766 8.742433 29 C 6.593714 9.027661 8.540901 12.749609 9.482848 30 C 5.884486 8.271524 7.921040 12.441314 8.964971 31 C 4.536358 6.912243 6.553184 11.174125 7.612551 32 H 6.454419 7.624142 6.348467 6.857892 6.000448 33 H 5.770656 7.808795 6.987106 10.048971 7.500848 34 H 2.559106 4.296008 3.250718 7.051345 3.804329 35 H 2.113655 4.279215 4.278905 9.624857 5.595263 36 H 3.496989 1.080700 2.213734 6.605985 2.941401 37 H 4.828704 2.760268 2.720024 4.587310 2.158684 38 H 6.867120 5.088591 4.645998 2.669008 3.408795 39 H 6.157173 5.869968 4.624984 2.671971 3.405461 40 H 3.750331 4.022575 2.686888 4.596993 2.160754 41 H 4.903379 7.143170 6.310585 9.845531 6.953945 42 H 7.660652 10.094501 9.622597 13.777818 10.561516 43 H 6.527178 8.839085 8.605441 13.256136 9.705085 44 H 3.576300 5.511004 5.002930 9.174666 5.850385 45 H 2.555093 4.095016 3.379352 7.473437 4.097426 46 H 2.795611 4.752320 4.427745 9.254976 5.508710 47 H 2.698521 4.377005 4.573243 9.997152 5.915948 48 H 3.443250 5.649521 5.533785 10.671629 6.770107 21 22 23 24 25 21 C 0.000000 22 C 1.384156 0.000000 23 C 2.412781 1.403533 0.000000 24 C 2.785901 2.425474 1.403048 0.000000 25 C 2.418709 2.794054 2.417880 1.385304 0.000000 26 C 8.021665 9.016036 8.864601 7.660024 6.465796 27 C 8.701372 9.597639 9.335445 8.096465 7.016891 28 C 10.086608 10.982291 10.695567 9.436248 8.382641 29 C 10.837347 11.805340 11.578281 10.320259 9.202555 30 C 10.308339 11.346897 11.211153 9.989644 8.797025 31 C 8.949511 10.005676 9.914504 8.726379 7.496845 32 H 7.153265 7.273503 6.269680 4.904474 4.735088 33 H 8.891187 9.582606 9.049776 7.685330 6.811302 34 H 5.136880 6.001728 5.816860 4.677541 3.507338 35 H 6.774758 8.003532 8.243806 7.306514 5.938255 36 H 2.951448 4.265426 5.277453 5.273684 4.279733 37 H 1.086653 2.138491 3.395339 3.872384 3.404970 38 H 2.149696 1.085044 2.156124 3.406831 3.879035 39 H 3.871082 3.406646 2.155135 1.085222 2.147658 40 H 3.405643 3.881770 3.403411 2.145715 1.087822 41 H 8.262626 9.071966 8.749260 7.521963 6.529576 42 H 11.916104 12.875300 12.626328 11.355597 10.260446 43 H 11.030387 12.103345 12.009500 10.805361 9.592644 44 H 7.191709 8.134674 7.958206 6.769917 5.607626 45 H 5.442097 6.363346 6.219519 5.083262 3.875202 46 H 6.576377 7.709864 7.937598 7.077140 5.824959 47 H 6.852913 8.142190 8.605077 7.880159 6.540930 48 H 7.904072 9.101911 9.324060 8.384458 7.069017 26 27 28 29 30 26 C 0.000000 27 C 1.395583 0.000000 28 C 2.409407 1.387430 0.000000 29 C 2.826833 2.431148 1.387335 0.000000 30 C 2.445714 2.789836 2.385102 1.390951 0.000000 31 C 1.396012 2.381231 2.723784 2.394054 1.385019 32 H 5.712977 5.674275 6.604472 7.472681 7.504515 33 H 3.110305 3.386653 3.826369 4.033505 3.795328 34 H 3.185392 3.597759 4.983999 5.866500 5.625962 35 H 2.784865 4.076308 5.041282 5.094232 4.131575 36 H 7.352554 8.338579 9.629820 10.078739 9.286806 37 H 8.411012 9.154941 10.527045 11.219685 10.630206 38 H 10.043510 10.629373 12.015744 12.839369 12.368557 39 H 7.799193 8.122294 9.407559 10.327839 10.083407 40 H 5.538714 6.068622 7.413697 8.225598 7.849141 41 H 2.146866 1.082734 2.150317 3.407622 3.872454 42 H 3.910441 3.405740 2.146630 1.083877 2.165532 43 H 3.412025 3.873437 3.383634 2.166057 1.084201 44 H 2.640223 3.842449 4.743980 4.795001 3.894658 45 H 3.448543 4.510016 5.709643 6.088515 5.352088 46 H 3.249703 3.601809 4.687937 5.382700 5.153598 47 H 3.998494 4.741407 5.667382 5.984283 5.414253 48 H 2.651673 3.233100 3.973761 4.250225 3.820296 31 32 33 34 35 31 C 0.000000 32 H 6.687418 0.000000 33 H 3.326042 4.157275 0.000000 34 H 4.425366 4.365689 4.539286 0.000000 35 H 2.849159 7.044804 4.988277 3.566552 0.000000 36 H 7.931662 8.465615 8.810544 5.333537 5.233578 37 H 9.265923 8.121423 9.545276 5.683713 6.871450 38 H 11.020354 8.300535 10.663254 7.031806 8.918799 39 H 8.887471 4.214461 7.457536 4.942280 7.786716 40 H 6.581587 3.845848 5.735682 2.707440 5.314470 41 H 3.369232 5.194773 3.804719 3.155609 4.556686 42 H 3.389096 8.295027 4.798618 6.919412 6.104935 43 H 2.135123 8.347825 4.432575 6.546563 4.596906 44 H 2.697125 5.175401 2.728305 3.580922 2.698253 45 H 4.029193 4.598693 3.810492 2.570300 2.899189 46 H 4.168748 7.098603 6.075871 2.889909 3.056125 47 H 4.417056 8.345369 6.878720 4.096232 2.535170 48 H 3.013671 7.784560 5.737000 3.949249 2.462953 36 37 38 39 40 36 H 0.000000 37 H 2.347435 0.000000 38 H 4.738160 2.469515 0.000000 39 H 6.283605 4.957568 4.299539 0.000000 40 H 4.747584 4.305801 4.966775 2.474392 0.000000 41 H 8.216154 8.771289 10.094382 7.509550 5.612781 42 H 11.141106 12.297912 13.910952 11.327346 9.273266 43 H 9.810989 11.306397 13.113070 10.920287 8.660466 44 H 6.465569 7.636186 9.162138 6.917554 4.699276 45 H 5.043086 5.946759 7.392841 5.352851 3.044841 46 H 5.729505 6.684756 8.578484 7.556249 5.319391 47 H 5.226702 6.723359 8.928251 8.505290 6.155559 48 H 6.618037 7.972498 9.994212 8.815896 6.437603 41 42 43 44 45 41 H 0.000000 42 H 4.290964 0.000000 43 H 4.956113 2.527425 0.000000 44 H 4.341976 5.783981 4.386787 0.000000 45 H 4.625683 7.141689 5.974939 1.771343 0.000000 46 H 3.467184 6.342549 5.986442 4.795859 4.438610 47 H 4.919169 6.906389 5.990460 5.033682 4.799968 48 H 3.626744 5.153470 4.499886 4.422322 4.702073 46 47 48 46 H 0.000000 47 H 1.774878 0.000000 48 H 1.771036 1.768925 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368183 0.0797898 0.0657898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.1412298555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.1364428013 Hartrees. 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-54107.chk" B after Tr= 0.037111 -0.005336 0.000586 Rot= 1.000000 0.000034 0.000372 -0.000888 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27604682 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000190210 -0.000070777 0.000276706 2 9 0.000044766 0.000040204 0.000014701 3 9 -0.000014642 0.000002587 -0.000025779 4 8 0.000369420 -0.000341496 -0.000039899 5 7 -0.000220886 0.000211156 0.000035906 6 7 0.000072454 0.000106817 -0.000019319 7 7 -0.000099412 0.000180638 0.000003304 8 7 -0.000383699 0.000023444 -0.000172539 9 7 0.000131614 0.000057905 0.000057377 10 6 -0.000023636 -0.000181447 0.000160004 11 6 0.000233540 -0.000240397 -0.000178564 12 6 0.000191579 0.000088168 -0.000226719 13 6 -0.000536339 0.000270875 0.000145353 14 6 0.000096398 0.000293598 0.000013857 15 6 -0.000057137 -0.000249402 -0.000056709 16 6 0.000337189 -0.000148667 -0.000034493 17 6 0.000193777 -0.000254846 -0.000262697 18 6 0.000066445 -0.000010725 0.000633900 19 6 -0.000211565 -0.000169797 -0.000014560 20 6 -0.000230728 0.000233580 -0.000549999 21 6 0.000068242 0.000088015 0.000093019 22 6 -0.000113115 -0.000099418 -0.000099329 23 6 0.000299015 0.000190184 -0.000018592 24 6 -0.000010604 -0.000028329 0.000045247 25 6 0.000078089 -0.000179299 0.000080699 26 6 -0.000036959 -0.000085519 0.000105521 27 6 0.000016821 0.000048290 0.000049613 28 6 0.000010116 -0.000009171 -0.000009140 29 6 0.000012472 0.000023680 0.000033752 30 6 0.000026241 -0.000002662 -0.000011242 31 6 -0.000042521 -0.000035396 0.000092294 32 1 0.000046505 0.000007960 -0.000015862 33 1 -0.000054571 0.000044486 0.000025701 34 1 0.000204745 0.000121894 -0.000020343 35 1 -0.000039563 -0.000080333 -0.000006311 36 1 -0.000115411 0.000018808 -0.000000511 37 1 -0.000005913 -0.000084262 0.000079367 38 1 -0.000023625 0.000014461 0.000021049 39 1 -0.000036022 0.000002043 -0.000074306 40 1 -0.000029911 0.000066330 0.000025683 41 1 0.000014898 0.000022749 0.000028057 42 1 0.000007467 0.000003984 -0.000010424 43 1 -0.000009576 -0.000001406 -0.000009582 44 1 -0.000074014 -0.000020493 -0.000011618 45 1 0.000086927 -0.000031443 -0.000130013 46 1 -0.000060374 0.000071281 -0.000015779 47 1 -0.000023920 0.000032532 -0.000025790 48 1 0.000035633 0.000059618 0.000019010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633900 RMS 0.000149269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568142 RMS 0.000104801 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities 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 20 22 23 24 25 26 27 28 DE= -2.78D-05 DEPred=-1.89D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 1.4142D-01 2.4529D-01 Trust test= 1.47D+00 RLast= 8.18D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 ITU= 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00164 0.00405 0.00461 0.00734 0.00983 Eigenvalues --- 0.01147 0.01385 0.01425 0.01616 0.01728 Eigenvalues --- 0.01791 0.01821 0.01957 0.02050 0.02052 Eigenvalues --- 0.02072 0.02133 0.02149 0.02160 0.02176 Eigenvalues --- 0.02190 0.02211 0.02215 0.02226 0.02231 Eigenvalues --- 0.02242 0.02249 0.02255 0.02256 0.02293 Eigenvalues --- 0.02378 0.02446 0.02498 0.02914 0.03031 Eigenvalues --- 0.03413 0.04226 0.04569 0.04882 0.05133 Eigenvalues --- 0.05454 0.05554 0.05683 0.05940 0.06508 Eigenvalues --- 0.07946 0.08361 0.09236 0.09693 0.12756 Eigenvalues --- 0.15506 0.15848 0.15962 0.15988 0.15995 Eigenvalues --- 0.16001 0.16002 0.16006 0.16014 0.16018 Eigenvalues --- 0.16058 0.16089 0.16191 0.17299 0.18445 Eigenvalues --- 0.19681 0.20019 0.20695 0.21922 0.22247 Eigenvalues --- 0.22455 0.22940 0.23381 0.23532 0.23628 Eigenvalues --- 0.23937 0.24194 0.24772 0.24836 0.25044 Eigenvalues --- 0.25354 0.25881 0.25940 0.26671 0.27537 Eigenvalues --- 0.28584 0.28729 0.29941 0.30436 0.31088 Eigenvalues --- 0.32352 0.33725 0.34380 0.34454 0.34531 Eigenvalues --- 0.34582 0.34718 0.35030 0.35264 0.35396 Eigenvalues --- 0.35401 0.35446 0.35493 0.35538 0.35633 Eigenvalues --- 0.35688 0.35894 0.36055 0.37441 0.38252 Eigenvalues --- 0.39693 0.41619 0.41772 0.42427 0.43295 Eigenvalues --- 0.44597 0.45247 0.45783 0.45934 0.46488 Eigenvalues --- 0.46616 0.46830 0.47117 0.47461 0.47753 Eigenvalues --- 0.48261 0.48424 0.49314 0.50478 0.52559 Eigenvalues --- 0.52908 0.53797 0.56522 0.57528 0.58874 Eigenvalues --- 0.61575 0.68271 1.22718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 RFO step: Lambda=-2.92075138D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72084 -0.26137 -0.10570 -0.21606 -0.06154 RFO-DIIS coefs: -0.15452 0.07835 Iteration 1 RMS(Cart)= 0.02374064 RMS(Int)= 0.00012451 Iteration 2 RMS(Cart)= 0.00037092 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30897 0.00029 0.00019 0.00092 0.00111 3.31008 R2 3.24420 -0.00006 0.00003 -0.00017 -0.00013 3.24406 R3 2.57166 -0.00002 -0.00004 -0.00003 -0.00007 2.57160 R4 2.53816 0.00001 0.00002 -0.00002 0.00000 2.53816 R5 2.65418 0.00057 -0.00111 0.00100 -0.00010 2.65407 R6 1.83715 -0.00006 0.00016 -0.00040 -0.00024 1.83691 R7 2.56958 0.00006 0.00012 0.00029 0.00042 2.57000 R8 2.55120 0.00005 -0.00021 0.00015 -0.00004 2.55116 R9 2.72607 0.00001 0.00006 -0.00006 -0.00000 2.72607 R10 2.50690 -0.00006 0.00023 -0.00015 0.00007 2.50697 R11 2.56409 0.00012 -0.00048 0.00038 -0.00012 2.56397 R12 2.49596 -0.00003 0.00014 -0.00005 0.00008 2.49605 R13 2.46354 -0.00032 -0.00005 -0.00059 -0.00065 2.46289 R14 2.60101 0.00014 -0.00017 0.00022 0.00004 2.60106 R15 2.20824 0.00012 0.00002 0.00001 0.00003 2.20827 R16 2.04303 0.00003 -0.00002 0.00010 0.00007 2.04311 R17 2.04559 0.00003 -0.00005 0.00005 -0.00001 2.04558 R18 2.94493 -0.00013 0.00202 -0.00105 0.00096 2.94590 R19 2.06373 0.00003 -0.00060 0.00018 -0.00041 2.06331 R20 2.06064 -0.00013 -0.00006 -0.00017 -0.00022 2.06041 R21 2.95063 0.00035 0.00103 -0.00072 0.00032 2.95094 R22 2.87658 -0.00023 0.00118 -0.00109 0.00009 2.87667 R23 2.89120 0.00013 -0.00061 0.00048 -0.00013 2.89108 R24 2.84180 0.00024 0.00049 0.00038 0.00087 2.84267 R25 2.07237 -0.00003 0.00050 -0.00012 0.00038 2.07275 R26 2.06559 -0.00010 0.00030 -0.00019 0.00011 2.06570 R27 2.06529 0.00000 0.00006 -0.00004 0.00002 2.06531 R28 2.06517 0.00001 -0.00014 0.00006 -0.00008 2.06510 R29 2.59595 -0.00008 0.00008 -0.00001 0.00007 2.59601 R30 2.04223 0.00005 0.00002 0.00005 0.00006 2.04229 R31 2.76617 -0.00035 0.00026 -0.00086 -0.00060 2.76557 R32 2.69377 -0.00001 0.00011 -0.00021 -0.00010 2.69366 R33 2.64984 0.00011 -0.00015 0.00033 0.00018 2.65002 R34 2.65295 0.00000 0.00010 -0.00008 0.00002 2.65297 R35 2.61567 -0.00004 0.00006 -0.00016 -0.00010 2.61557 R36 2.05348 0.00005 -0.00001 0.00007 0.00005 2.05353 R37 2.65229 0.00013 -0.00012 0.00036 0.00024 2.65253 R38 2.05044 0.00001 -0.00002 0.00003 0.00000 2.05044 R39 2.65138 -0.00003 0.00006 -0.00019 -0.00013 2.65124 R40 2.61785 0.00000 0.00011 -0.00007 0.00003 2.61788 R41 2.05077 -0.00003 0.00006 -0.00011 -0.00005 2.05072 R42 2.05569 0.00002 0.00018 -0.00021 -0.00002 2.05566 R43 2.63727 -0.00002 0.00013 -0.00008 0.00005 2.63732 R44 2.63808 -0.00004 0.00031 -0.00018 0.00013 2.63821 R45 2.62186 -0.00000 0.00020 -0.00005 0.00015 2.62202 R46 2.04607 0.00001 -0.00016 0.00010 -0.00005 2.04602 R47 2.62168 -0.00002 -0.00019 0.00003 -0.00017 2.62152 R48 2.62852 0.00001 -0.00007 0.00004 -0.00002 2.62849 R49 2.04823 0.00001 0.00001 0.00002 0.00003 2.04826 R50 2.61731 0.00004 -0.00010 0.00006 -0.00003 2.61727 R51 2.04884 0.00000 -0.00000 0.00001 0.00001 2.04885 A1 1.55818 0.00006 0.00018 -0.00005 0.00014 1.55832 A2 1.85419 0.00016 0.00037 -0.00015 0.00023 1.85442 A3 1.91220 -0.00007 -0.00012 -0.00033 -0.00048 1.91172 A4 2.09310 -0.00005 0.00015 -0.00055 -0.00049 2.09262 A5 2.26835 0.00011 -0.00151 0.00107 -0.00052 2.26784 A6 1.77447 0.00009 -0.00024 0.00051 0.00030 1.77476 A7 1.77946 0.00003 -0.00030 0.00033 0.00004 1.77950 A8 1.96487 0.00022 0.00033 0.00052 0.00085 1.96572 A9 2.02418 -0.00007 0.00035 -0.00054 -0.00019 2.02400 A10 2.11357 0.00007 -0.00046 0.00059 0.00013 2.11370 A11 2.14540 -0.00000 0.00011 -0.00006 0.00005 2.14545 A12 1.93422 0.00003 0.00027 -0.00001 0.00028 1.93449 A13 2.13825 -0.00005 -0.00022 -0.00006 -0.00029 2.13796 A14 2.21068 0.00002 -0.00006 0.00005 -0.00003 2.21065 A15 1.93986 0.00012 -0.00188 0.00126 -0.00063 1.93923 A16 1.90733 0.00001 -0.00116 0.00120 0.00004 1.90736 A17 1.85803 -0.00005 0.00190 -0.00134 0.00056 1.85859 A18 1.92892 -0.00011 -0.00059 -0.00011 -0.00071 1.92821 A19 1.93400 -0.00001 0.00208 -0.00142 0.00066 1.93466 A20 1.89379 0.00004 -0.00025 0.00039 0.00014 1.89393 A21 1.92866 -0.00004 0.00038 0.00064 0.00102 1.92967 A22 1.92262 0.00008 0.00025 0.00017 0.00042 1.92304 A23 1.85522 -0.00003 0.00135 -0.00236 -0.00101 1.85421 A24 1.92244 0.00029 -0.00108 0.00136 0.00028 1.92273 A25 1.89605 -0.00025 -0.00023 -0.00029 -0.00052 1.89553 A26 1.93776 -0.00007 -0.00060 0.00036 -0.00024 1.93752 A27 1.93406 -0.00015 0.00058 -0.00090 -0.00032 1.93374 A28 1.93569 0.00045 -0.00041 0.00100 0.00059 1.93628 A29 1.88688 -0.00005 -0.00145 0.00103 -0.00043 1.88645 A30 1.92675 -0.00025 0.00169 -0.00069 0.00100 1.92775 A31 1.89890 0.00003 0.00046 -0.00087 -0.00042 1.89848 A32 1.87992 -0.00003 -0.00096 0.00048 -0.00048 1.87944 A33 1.91649 0.00003 -0.00056 0.00015 -0.00041 1.91608 A34 1.94110 0.00002 0.00072 0.00009 0.00081 1.94191 A35 1.93504 -0.00011 0.00092 -0.00098 -0.00006 1.93498 A36 1.89494 0.00002 -0.00077 0.00055 -0.00022 1.89472 A37 1.88901 0.00002 0.00021 -0.00003 0.00017 1.88918 A38 1.88592 0.00003 -0.00055 0.00025 -0.00030 1.88562 A39 1.97931 -0.00019 -0.00034 -0.00036 -0.00071 1.97860 A40 2.12447 0.00006 -0.00085 -0.00025 -0.00111 2.12336 A41 2.17920 0.00013 0.00125 0.00062 0.00187 2.18107 A42 1.93231 -0.00001 -0.00015 0.00022 0.00005 1.93236 A43 2.10839 -0.00010 0.00028 -0.00105 -0.00079 2.10760 A44 2.24158 0.00011 0.00014 0.00061 0.00074 2.24232 A45 1.99001 -0.00007 0.00001 -0.00034 -0.00033 1.98969 A46 2.07832 -0.00020 -0.00033 -0.00084 -0.00117 2.07715 A47 2.21401 0.00028 0.00029 0.00130 0.00159 2.21560 A48 2.11711 0.00007 -0.00010 0.00070 0.00059 2.11770 A49 2.08778 0.00006 -0.00031 0.00025 -0.00005 2.08772 A50 2.07817 -0.00014 0.00042 -0.00094 -0.00052 2.07765 A51 2.10892 0.00003 -0.00003 0.00017 0.00013 2.10905 A52 2.09027 0.00009 -0.00007 0.00075 0.00068 2.09095 A53 2.08381 -0.00012 0.00012 -0.00093 -0.00081 2.08300 A54 2.09232 0.00006 -0.00014 0.00044 0.00030 2.09262 A55 2.10446 -0.00005 0.00016 -0.00041 -0.00024 2.10422 A56 2.08636 -0.00001 -0.00003 -0.00003 -0.00006 2.08630 A57 2.09605 -0.00006 0.00007 0.00012 0.00020 2.09625 A58 2.09998 0.00016 -0.00010 0.00032 0.00022 2.10020 A59 2.08715 -0.00010 0.00003 -0.00044 -0.00042 2.08674 A60 2.09882 0.00002 0.00032 -0.00023 0.00009 2.09891 A61 2.08522 0.00007 -0.00047 0.00060 0.00013 2.08535 A62 2.09912 -0.00008 0.00015 -0.00037 -0.00021 2.09891 A63 2.10096 0.00012 -0.00061 0.00101 0.00041 2.10137 A64 2.08965 -0.00007 0.00041 -0.00076 -0.00034 2.08931 A65 2.09237 -0.00005 0.00023 -0.00028 -0.00005 2.09232 A66 2.10443 -0.00010 0.00070 -0.00062 0.00008 2.10451 A67 2.13465 0.00006 -0.00016 0.00023 0.00006 2.13471 A68 2.04341 0.00004 -0.00046 0.00032 -0.00013 2.04328 A69 2.09331 0.00001 0.00006 0.00000 0.00007 2.09338 A70 2.08602 -0.00002 0.00025 -0.00012 0.00013 2.08615 A71 2.10379 0.00001 -0.00031 0.00011 -0.00019 2.10359 A72 2.07240 0.00004 -0.00009 0.00014 0.00006 2.07245 A73 2.07510 -0.00001 -0.00007 0.00004 -0.00003 2.07507 A74 2.13569 -0.00003 0.00016 -0.00019 -0.00003 2.13566 A75 2.06459 0.00001 -0.00006 0.00008 0.00001 2.06461 A76 2.09625 -0.00002 0.00013 -0.00012 0.00001 2.09626 A77 2.12234 0.00001 -0.00006 0.00005 -0.00002 2.12232 A78 2.08006 0.00002 -0.00008 0.00013 0.00005 2.08011 A79 2.12277 -0.00002 -0.00001 -0.00010 -0.00012 2.12265 A80 2.08036 0.00000 0.00010 -0.00003 0.00006 2.08042 A81 2.07979 0.00003 -0.00033 0.00032 -0.00001 2.07978 A82 2.05406 0.00002 -0.00004 0.00003 -0.00001 2.05405 A83 2.14931 -0.00006 0.00037 -0.00035 0.00002 2.14933 A84 3.13746 0.00019 0.00429 -0.00045 0.00383 3.14130 A85 3.14162 -0.00006 0.00144 -0.00557 -0.00413 3.13749 D1 0.00626 -0.00006 0.00049 -0.00268 -0.00219 0.00407 D2 3.12684 -0.00010 0.00269 -0.00216 0.00052 3.12736 D3 0.00156 0.00008 -0.00188 0.00405 0.00217 0.00373 D4 3.10094 0.00001 0.00358 -0.00107 0.00251 3.10346 D5 0.99570 0.00012 -0.01756 0.00108 -0.01647 0.97922 D6 -1.13254 -0.00028 -0.01661 -0.00117 -0.01779 -1.15033 D7 3.04986 -0.00022 -0.01685 -0.00029 -0.01713 3.03273 D8 0.01857 0.00003 0.00060 0.00105 0.00165 0.02022 D9 3.02660 0.00003 -0.01081 0.00246 -0.00837 3.01823 D10 -0.02248 -0.00006 -0.00113 -0.00150 -0.00263 -0.02512 D11 3.12788 0.00002 0.00075 0.00038 0.00113 3.12901 D12 -3.01292 -0.00004 0.01162 -0.00291 0.00870 -3.00422 D13 0.13744 0.00004 0.01350 -0.00103 0.01246 0.14990 D14 -1.54554 -0.00007 0.00956 -0.00276 0.00679 -1.53875 D15 2.60415 -0.00002 0.01235 -0.00427 0.00807 2.61222 D16 0.56213 -0.00005 0.01220 -0.00461 0.00758 0.56972 D17 1.43159 -0.00009 -0.00435 -0.00120 -0.00554 1.42605 D18 -0.70190 -0.00004 -0.00155 -0.00271 -0.00426 -0.70616 D19 -2.74392 -0.00007 -0.00170 -0.00305 -0.00475 -2.74867 D20 -0.00964 0.00002 0.00009 -0.00031 -0.00022 -0.00985 D21 3.12396 -0.00000 -0.00085 -0.00017 -0.00102 3.12295 D22 -0.00313 -0.00005 -0.00073 -0.00055 -0.00128 -0.00441 D23 -3.13657 -0.00003 0.00023 -0.00069 -0.00047 -3.13704 D24 0.01518 0.00007 0.00108 0.00121 0.00230 0.01748 D25 -3.13563 -0.00002 -0.00089 -0.00077 -0.00166 -3.13729 D26 -0.01234 0.00001 0.00106 0.00050 0.00156 -0.01077 D27 -3.13216 0.00006 -0.00118 -0.00002 -0.00120 -3.13336 D28 0.01375 0.00005 -0.00258 0.00275 0.00016 0.01392 D29 -3.08673 -0.00003 -0.00207 -0.00024 -0.00231 -3.08904 D30 0.71109 -0.00015 -0.01251 -0.00183 -0.01434 0.69675 D31 2.83944 0.00012 -0.01266 -0.00028 -0.01294 2.82649 D32 -1.31783 0.00005 -0.01422 0.00082 -0.01340 -1.33123 D33 2.83202 -0.00013 -0.01567 0.00047 -0.01520 2.81681 D34 -1.32282 0.00014 -0.01583 0.00202 -0.01381 -1.33663 D35 0.80310 0.00008 -0.01738 0.00313 -0.01426 0.78884 D36 -1.35122 -0.00016 -0.01502 -0.00005 -0.01506 -1.36628 D37 0.77713 0.00012 -0.01517 0.00151 -0.01366 0.76346 D38 2.90304 0.00005 -0.01673 0.00261 -0.01411 2.88893 D39 -1.07036 0.00000 -0.01332 0.00101 -0.01231 -1.08267 D40 1.07599 -0.00010 -0.01103 0.00020 -0.01084 1.06515 D41 3.13334 0.00009 -0.01332 0.00197 -0.01135 3.12199 D42 3.08091 -0.00020 -0.01324 -0.00081 -0.01405 3.06686 D43 -1.05592 -0.00030 -0.01095 -0.00163 -0.01258 -1.06851 D44 1.00142 -0.00011 -0.01324 0.00015 -0.01309 0.98833 D45 0.97994 -0.00003 -0.01186 -0.00157 -0.01343 0.96651 D46 3.12629 -0.00013 -0.00957 -0.00239 -0.01196 3.11433 D47 -1.09955 0.00006 -0.01186 -0.00061 -0.01247 -1.11202 D48 -0.05289 0.00007 0.00239 -0.00180 0.00059 -0.05230 D49 3.12977 0.00012 0.00002 0.00040 0.00042 3.13019 D50 2.02279 -0.00012 0.00345 -0.00248 0.00097 2.02376 D51 -1.07773 -0.00007 0.00109 -0.00029 0.00080 -1.07693 D52 -2.14385 0.00003 0.00159 -0.00076 0.00083 -2.14302 D53 1.03881 0.00008 -0.00077 0.00144 0.00066 1.03947 D54 0.97238 0.00013 -0.00770 0.00318 -0.00452 0.96787 D55 3.07020 0.00018 -0.00857 0.00402 -0.00455 3.06565 D56 -1.11418 0.00015 -0.00817 0.00374 -0.00443 -1.11861 D57 -1.17913 -0.00016 -0.00876 0.00301 -0.00575 -1.18488 D58 0.91868 -0.00011 -0.00964 0.00386 -0.00578 0.91290 D59 3.01749 -0.00014 -0.00924 0.00357 -0.00566 3.01183 D60 3.04462 -0.00001 -0.00885 0.00335 -0.00549 3.03913 D61 -1.14075 0.00005 -0.00972 0.00420 -0.00553 -1.14628 D62 0.95806 0.00002 -0.00932 0.00391 -0.00541 0.95265 D63 2.84939 0.00012 0.02458 0.00425 0.02883 2.87822 D64 -0.31570 0.00006 0.02701 0.00481 0.03182 -0.28388 D65 -1.28323 0.00006 0.02623 0.00330 0.02953 -1.25370 D66 1.83487 0.00001 0.02866 0.00386 0.03253 1.86740 D67 0.78781 -0.00006 0.02716 0.00215 0.02931 0.81712 D68 -2.37728 -0.00011 0.02959 0.00271 0.03230 -2.34497 D69 -0.00875 -0.00009 0.00291 -0.00472 -0.00181 -0.01055 D70 3.08794 -0.00002 0.00233 -0.00152 0.00081 3.08876 D71 -3.10406 -0.00000 -0.00309 0.00095 -0.00213 -3.10619 D72 -0.00736 0.00007 -0.00366 0.00415 0.00049 -0.00688 D73 -2.84321 -0.00001 -0.01653 0.00050 -0.01603 -2.85924 D74 0.31556 -0.00003 -0.01769 0.00019 -0.01750 0.29807 D75 0.34532 -0.00008 -0.01594 -0.00286 -0.01879 0.32652 D76 -2.77910 -0.00010 -0.01709 -0.00317 -0.02026 -2.79936 D77 -3.11840 -0.00004 0.00043 -0.00123 -0.00080 -3.11919 D78 0.04390 -0.00002 -0.00061 -0.00060 -0.00120 0.04269 D79 0.00611 -0.00002 0.00158 -0.00091 0.00067 0.00678 D80 -3.11478 0.00000 0.00054 -0.00028 0.00026 -3.11452 D81 3.11909 0.00004 -0.00044 0.00143 0.00100 3.12009 D82 -0.00098 0.00005 -0.00256 0.00275 0.00019 -0.00079 D83 -0.00571 0.00002 -0.00156 0.00112 -0.00044 -0.00616 D84 -3.12578 0.00003 -0.00369 0.00244 -0.00126 -3.12704 D85 -0.00293 0.00001 -0.00029 -0.00005 -0.00034 -0.00327 D86 -3.13457 -0.00001 -0.00015 -0.00049 -0.00064 -3.13522 D87 3.11804 -0.00001 0.00074 -0.00066 0.00008 3.11812 D88 -0.01361 -0.00003 0.00088 -0.00110 -0.00022 -0.01382 D89 -3.14068 -0.00000 -0.00029 0.00047 0.00018 -3.14050 D90 -0.00070 0.00000 -0.00102 0.00081 -0.00021 -0.00091 D91 -0.00893 0.00001 -0.00043 0.00091 0.00048 -0.00846 D92 3.13105 0.00002 -0.00116 0.00124 0.00008 3.13113 D93 3.14105 0.00000 0.00030 -0.00026 0.00004 3.14109 D94 -0.00688 0.00001 0.00040 0.00009 0.00049 -0.00639 D95 0.00107 0.00000 0.00104 -0.00060 0.00043 0.00150 D96 3.13632 0.00000 0.00114 -0.00025 0.00089 3.13721 D97 0.00217 -0.00001 0.00026 -0.00036 -0.00010 0.00207 D98 3.12221 -0.00002 0.00240 -0.00169 0.00071 3.12292 D99 -3.13303 -0.00001 0.00017 -0.00072 -0.00056 -3.13359 D100 -0.01300 -0.00003 0.00231 -0.00205 0.00025 -0.01274 D101 -3.10243 0.00002 -0.00299 0.00202 -0.00097 -3.10340 D102 0.02633 0.00002 -0.00227 0.00172 -0.00055 0.02577 D103 0.00018 -0.00003 -0.00074 -0.00007 -0.00081 -0.00063 D104 3.12894 -0.00003 -0.00002 -0.00037 -0.00039 3.12855 D105 -0.03307 0.00001 0.00240 -0.00161 0.00079 -0.03228 D106 3.10094 -0.00004 0.00290 -0.00219 0.00071 3.10166 D107 -3.13496 0.00006 0.00009 0.00053 0.00062 -3.13433 D108 -0.00094 0.00002 0.00059 -0.00004 0.00054 -0.00039 D109 3.14003 0.00002 0.00036 -0.00001 0.00035 3.14038 D110 0.00061 0.00002 0.00010 0.00039 0.00049 0.00110 D111 0.01141 0.00002 -0.00038 0.00030 -0.00008 0.01133 D112 -3.12801 0.00002 -0.00063 0.00070 0.00006 -3.12795 D113 -3.14008 -0.00000 0.00047 -0.00018 0.00029 -3.13979 D114 -0.00033 -0.00001 -0.00014 0.00023 0.00009 -0.00024 D115 -0.00066 -0.00001 0.00073 -0.00059 0.00014 -0.00052 D116 3.13909 -0.00001 0.00012 -0.00017 -0.00005 3.13904 D117 -0.00008 -0.00001 -0.00088 0.00046 -0.00042 -0.00050 D118 3.14104 -0.00001 -0.00053 0.00030 -0.00023 3.14080 D119 -3.13980 -0.00000 -0.00026 0.00004 -0.00022 -3.14002 D120 0.00131 -0.00001 0.00009 -0.00012 -0.00003 0.00128 D121 3.13502 -0.00004 0.00073 -0.00073 -0.00000 3.13502 D122 0.00089 0.00000 0.00023 -0.00016 0.00008 0.00097 D123 -0.00611 -0.00004 0.00039 -0.00057 -0.00018 -0.00629 D124 -3.14023 0.00001 -0.00011 -0.00000 -0.00011 -3.14034 Item Value Threshold Converged? Maximum Force 0.000568 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.124070 0.000006 NO RMS Displacement 0.023643 0.000004 NO Predicted change in Energy=-1.247405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.131041 7.236283 6.392823 2 9 0 -1.961588 11.071222 3.106840 3 9 0 2.012741 9.527082 -0.251503 4 8 0 0.871325 8.111670 4.169202 5 7 0 1.458863 10.547471 5.246873 6 7 0 2.276875 9.874539 6.099854 7 7 0 3.474710 11.298169 4.790071 8 7 0 -0.578589 7.481485 6.441774 9 7 0 3.971035 5.642875 12.267658 10 6 0 3.464682 10.372692 5.782181 11 6 0 2.195226 11.370250 4.470118 12 6 0 0.064422 10.189480 5.155254 13 6 0 -0.158203 9.064429 4.099380 14 6 0 -1.542807 8.379112 4.326799 15 6 0 -1.822772 7.344764 3.234868 16 6 0 -1.609039 7.739077 5.686511 17 6 0 -2.279047 6.666250 7.769840 18 6 0 -0.929720 6.883370 7.630679 19 6 0 3.137505 5.846714 11.474417 20 6 0 0.113975 6.593274 8.614704 21 6 0 -0.110310 5.703036 9.674754 22 6 0 0.875272 5.456242 10.614679 23 6 0 2.118877 6.098638 10.509653 24 6 0 2.351792 6.986708 9.448791 25 6 0 1.360942 7.229961 8.511688 26 6 0 -0.075379 9.679570 2.709400 27 6 0 0.937567 9.303877 1.825929 28 6 0 1.027599 9.905996 0.579120 29 6 0 0.138887 10.886062 0.161846 30 6 0 -0.875191 11.270515 1.032796 31 6 0 -0.962678 10.666460 2.276055 32 1 0 4.359805 10.055320 6.298852 33 1 0 1.754321 11.998203 3.706553 34 1 0 0.883376 7.790958 5.086742 35 1 0 -2.317438 9.154564 4.285469 36 1 0 -2.808870 6.244242 8.611967 37 1 0 -1.061989 5.184198 9.752165 38 1 0 0.698953 4.762059 11.429753 39 1 0 3.312288 7.485777 9.371147 40 1 0 1.542040 7.932923 7.701516 41 1 0 1.655112 8.550663 2.126013 42 1 0 0.244734 11.333770 -0.819569 43 1 0 -1.598547 12.031534 0.762416 44 1 0 -0.519219 11.075679 4.898019 45 1 0 -0.234906 9.854115 6.148601 46 1 0 -1.004691 6.620993 3.192342 47 1 0 -2.753928 6.806278 3.428382 48 1 0 -1.906330 7.824457 2.256538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183826 0.000000 3 F 8.709381 5.427534 0.000000 4 O 4.661515 4.232370 4.780047 0.000000 5 N 5.774459 4.068604 5.619618 2.727581 0.000000 6 N 6.024266 5.324918 6.366335 2.968282 1.359985 7 N 7.918565 5.695446 5.539997 4.161354 2.199057 8 N 2.564669 5.091235 7.463204 2.768387 3.870306 9 N 9.353722 12.189485 13.253352 9.015993 8.925104 10 C 7.328950 6.090140 6.263268 3.799924 2.083366 11 C 7.011104 4.384866 5.071909 3.530099 1.350016 12 C 4.523708 3.013002 5.785130 2.437352 1.442573 13 C 4.176094 2.874813 4.884386 1.404475 2.476097 14 C 2.845523 2.985152 5.909365 2.434007 3.815539 15 C 3.419944 3.731240 5.623918 2.952844 5.007457 16 C 1.751618 4.228732 7.181522 2.931426 4.182389 17 C 1.716685 6.422470 9.536547 4.997867 5.949891 18 C 2.550029 6.250438 8.819075 4.090759 4.981315 19 C 8.188294 11.104620 12.341288 7.976952 7.981056 20 C 3.985015 7.395711 9.530066 4.758318 5.365322 21 C 4.716644 8.682289 10.847177 6.089025 6.748110 22 C 6.086309 9.795071 11.659309 6.971046 7.421222 23 C 6.767877 9.807060 11.294599 6.768308 6.922758 24 C 6.281933 8.689582 10.033153 5.597444 5.579648 25 C 4.966642 7.416662 9.082682 4.458062 4.655586 26 C 5.373483 2.377486 3.626354 2.342131 3.089647 27 C 6.456394 3.628959 2.349797 2.629956 3.677109 28 C 7.630255 4.084405 1.343136 4.016555 4.731320 29 C 7.927067 3.622054 2.351385 4.928754 5.264454 30 C 7.077696 2.349816 3.609589 4.781805 4.871246 31 C 5.780631 1.360830 4.066921 3.670766 3.834551 32 H 8.004285 7.154091 6.978173 4.525779 3.124794 33 H 7.332032 3.876459 4.673267 4.012339 2.136470 34 H 4.257822 4.772208 5.725946 0.972050 2.820495 35 H 2.963561 2.278019 6.282780 3.356985 4.138228 36 H 2.452048 7.370485 10.610658 6.063768 6.932185 37 H 4.447157 8.923377 11.330841 6.593729 7.444263 38 H 6.794211 10.777518 12.683975 7.997826 8.501557 39 H 7.102756 8.939280 9.922254 5.780162 5.460658 40 H 4.902619 6.575362 8.124864 3.599869 3.587207 41 H 6.545267 4.516166 2.594971 2.231963 3.710191 42 H 8.955660 4.511483 2.590882 5.971798 6.236512 43 H 7.552777 2.559360 4.510178 5.750808 5.626771 44 H 4.878218 2.299733 5.943614 3.354122 2.076900 45 H 3.911558 3.703389 6.791185 2.859699 2.040272 46 H 3.891404 4.552746 5.423128 2.587626 5.070248 47 H 3.019111 4.349820 6.607985 3.923687 5.920392 48 H 4.353702 3.356717 4.954626 3.384692 5.261314 6 7 8 9 10 6 N 0.000000 7 N 2.275315 0.000000 8 N 3.741296 5.807274 0.000000 9 N 7.669352 9.388449 7.617118 0.000000 10 C 1.326634 1.356794 5.014198 8.042945 0.000000 11 C 2.213562 1.320850 5.167588 9.836562 2.080421 12 C 2.426192 3.604527 3.066241 9.301588 3.462423 13 C 3.253887 4.320267 2.858189 9.771304 4.203412 14 C 4.468780 5.823314 2.491700 10.047222 5.582781 15 C 5.604911 6.790537 3.442518 10.865354 6.604115 16 C 4.453244 6.270187 1.303305 8.879346 5.717318 17 C 5.817078 7.964886 2.306496 7.767959 7.118913 18 C 4.644651 6.852628 1.376420 6.859869 5.907884 19 C 6.771262 8.632065 6.466013 1.168569 7.279634 20 C 4.665760 6.932416 2.447486 5.396688 5.790892 21 C 5.989992 8.247303 3.719453 4.835716 7.052544 22 C 6.470664 8.649349 4.860911 3.514388 7.364072 23 C 5.807643 7.847739 5.073089 2.593991 6.513656 24 C 4.422733 6.446186 4.227776 3.517647 5.113457 25 C 3.694546 5.904978 2.847734 4.841357 4.663978 26 C 4.131137 4.421786 4.360666 11.136815 4.738611 27 C 4.515068 4.381830 5.189013 11.473210 4.814624 28 C 5.660405 5.065433 6.544372 12.785144 5.764463 29 C 6.391722 5.719967 7.179374 13.737796 6.550774 30 C 6.128568 5.748001 6.610731 13.467678 6.495941 31 C 5.073784 5.139041 5.257833 12.223341 5.655152 32 H 2.100209 2.145807 5.570708 7.432863 1.081166 33 H 3.242052 2.150301 5.772750 10.890203 3.142587 34 H 2.703617 4.370761 2.017232 8.106382 3.716467 35 H 4.991800 6.196663 3.236115 10.751380 6.095645 36 H 6.734581 8.923702 3.348830 7.726114 8.025538 37 H 6.818115 9.087610 4.058311 5.645301 7.948081 38 H 7.552160 9.721674 5.823000 3.490622 8.427546 39 H 4.180864 5.962128 4.870335 3.495713 4.608489 40 H 2.622056 4.851454 2.507552 5.656322 3.651421 41 H 4.234460 4.237562 4.975777 10.801467 4.467874 42 H 7.357810 6.473181 8.261056 14.749478 7.407755 43 H 6.939724 6.519031 7.348358 14.290059 7.320252 44 H 3.271894 4.001577 3.912152 10.197515 4.140942 45 H 2.512337 4.206203 2.415252 8.536237 3.753683 46 H 5.459658 6.670363 3.388335 10.395956 6.384184 47 H 6.469928 7.799180 3.777372 11.167427 7.545250 48 H 6.039298 6.887747 4.404171 11.812080 6.911688 11 12 13 14 15 11 C 0.000000 12 C 2.530603 0.000000 13 C 3.315552 1.558901 0.000000 14 C 4.789607 2.558702 1.561572 0.000000 15 C 5.820196 3.916860 2.544685 1.529892 0.000000 16 C 5.397912 3.014495 2.525959 1.504276 2.492332 17 C 7.282506 4.974038 4.870474 3.915415 4.608095 18 C 6.315578 4.248107 4.221650 3.678144 4.509278 19 C 8.969813 8.260465 8.695203 8.911049 9.733380 20 C 6.657980 4.990286 5.154497 4.931559 5.767006 21 C 8.032499 6.370604 6.510457 6.149313 6.862939 22 C 8.629797 7.270925 7.519056 7.343549 8.081310 23 C 8.016963 7.044527 7.421092 7.538977 8.367313 24 C 6.635295 5.824455 6.263641 6.583425 7.494533 25 C 5.845709 4.658902 5.014133 5.221647 6.163931 26 C 3.333792 2.502350 1.522269 2.541754 2.963244 27 C 3.583760 3.554023 2.535079 3.641674 3.666429 28 C 4.318247 4.684984 3.808752 4.794106 4.662351 29 C 4.798351 5.042310 4.348653 5.143902 5.082555 30 C 4.610052 4.364191 3.845104 4.433552 4.599843 31 C 3.909167 3.093902 2.556991 3.126350 3.562689 32 H 3.123894 4.447037 5.121713 6.445114 7.413460 33 H 1.082475 2.868096 3.524074 4.934935 5.888343 34 H 3.861671 2.535407 1.918723 2.609560 3.309346 35 H 5.030655 2.738765 2.169112 1.096853 2.150310 36 H 8.274772 5.980768 5.944992 4.952096 5.576445 37 H 8.762232 6.888631 6.915706 6.314527 6.908111 38 H 9.713061 8.320389 8.542803 8.280128 8.954642 39 H 6.352719 5.969288 6.505995 7.058005 8.002665 40 H 4.762752 3.709294 4.140836 4.593918 5.623064 41 H 3.706294 3.793721 2.728781 3.885817 3.844403 42 H 5.637954 6.086084 5.432156 6.197613 6.051876 43 H 5.345752 5.045359 4.691869 5.103736 5.303688 44 H 2.763708 1.091859 2.193920 2.940323 4.287779 45 H 3.319866 1.090323 2.197452 2.684251 4.160289 46 H 5.867505 4.210715 2.740372 2.160449 1.093119 47 H 6.812428 4.729824 3.505320 2.178939 1.092916 48 H 5.856222 4.228445 2.826578 2.173884 1.092802 16 17 18 19 20 16 C 0.000000 17 C 2.437238 0.000000 18 C 2.230135 1.373750 0.000000 19 C 7.720789 6.613211 5.691335 0.000000 20 C 3.585520 2.538833 1.463475 4.228126 0.000000 21 C 4.722048 3.043008 2.498572 3.715876 1.402331 22 C 5.972435 4.416668 3.768149 2.451391 2.423286 23 C 6.312773 5.212532 4.265939 1.425426 2.802700 24 C 5.514435 4.936217 3.752936 2.453588 2.420396 25 C 4.130571 3.757343 2.478595 3.721198 1.403891 26 C 3.870506 6.288425 5.724301 10.091528 6.665860 27 C 4.882406 7.254912 6.560544 10.482605 7.356163 28 C 6.142706 8.551977 7.917819 11.816809 8.739533 29 C 6.593988 9.029661 8.540898 12.742096 9.480478 30 C 5.887839 8.279965 7.923515 12.431685 8.963279 31 C 4.540767 6.922151 6.556284 11.164736 7.611078 32 H 6.431722 7.597628 6.309843 6.781803 5.947774 33 H 5.776901 7.823559 6.983149 10.004685 7.482910 34 H 2.564088 4.297080 3.253098 7.047238 3.804331 35 H 2.113847 4.281824 4.274870 9.611412 5.586971 36 H 3.497488 1.080733 2.214185 6.611432 2.943613 37 H 4.832827 2.758137 2.721283 4.587028 2.159213 38 H 6.868355 5.088162 4.646020 2.669272 3.408820 39 H 6.153061 5.873571 4.624582 2.672232 3.405580 40 H 3.745280 4.026144 2.686295 4.597016 2.160542 41 H 4.898010 7.133120 6.305757 9.843855 6.950510 42 H 7.660768 10.096195 9.622479 13.770185 10.559114 43 H 6.532381 8.851742 8.609527 13.244967 9.703908 44 H 3.597546 5.548640 5.021096 9.163117 5.857187 45 H 2.564206 4.119394 3.391851 7.469721 4.103227 46 H 2.799326 4.751791 4.446717 9.292473 5.536622 47 H 2.698153 4.369597 4.581810 10.018404 5.930276 48 H 3.443891 5.645959 5.542635 10.692101 6.784078 21 22 23 24 25 21 C 0.000000 22 C 1.384102 0.000000 23 C 2.413055 1.403659 0.000000 24 C 2.785825 2.425228 1.402977 0.000000 25 C 2.418430 2.793658 2.417896 1.385322 0.000000 26 C 8.020611 9.012972 8.858994 7.652585 6.459887 27 C 8.698744 9.594284 9.331457 8.091806 7.012827 28 C 10.084159 10.978887 10.691227 9.431160 8.378419 29 C 10.836110 11.801988 11.572247 10.312578 9.196758 30 C 10.308506 11.343825 11.203730 9.979649 8.789778 31 C 8.950020 10.002854 9.907225 8.716331 7.489450 32 H 7.093731 7.205543 6.197413 4.834316 4.676802 33 H 8.872734 9.554695 9.012210 7.644956 6.780871 34 H 5.137770 6.000754 5.813636 4.672315 3.503290 35 H 6.769701 7.995616 8.231648 7.291173 5.924145 36 H 2.950364 4.266697 5.282529 5.280527 4.285911 37 H 1.086682 2.137970 3.395276 3.872335 3.405073 38 H 2.149504 1.085046 2.156204 3.406634 3.878644 39 H 3.870985 3.406528 2.155129 1.085197 2.147525 40 H 3.405338 3.881372 3.403376 2.145691 1.087810 41 H 8.258885 9.068685 8.747166 7.520265 6.527452 42 H 11.914782 12.871866 12.620233 11.347945 10.254731 43 H 11.031523 12.100468 12.001130 10.793913 9.584617 44 H 7.200673 8.136515 7.951158 6.758100 5.602067 45 H 5.448003 6.365504 6.217932 5.079792 3.875190 46 H 6.607891 7.744804 7.973240 7.109351 5.853417 47 H 6.871901 8.163122 8.624928 7.895964 6.553752 48 H 7.921871 9.121637 9.343160 8.400114 7.082047 26 27 28 29 30 26 C 0.000000 27 C 1.395609 0.000000 28 C 2.409548 1.387511 0.000000 29 C 2.826936 2.431126 1.387248 0.000000 30 C 2.445773 2.789770 2.385025 1.390939 0.000000 31 C 1.396081 2.381214 2.723802 2.394066 1.385001 32 H 5.718060 5.681850 6.621271 7.494607 7.524176 33 H 3.117400 3.385739 3.832270 4.051103 3.820058 34 H 3.183995 3.595102 4.981249 5.864174 5.624443 35 H 2.790421 4.082485 5.048855 5.102537 4.139711 36 H 7.356205 8.333515 9.625672 10.081682 9.297654 37 H 8.413222 9.153971 10.526466 11.221745 10.635109 38 H 10.041218 10.626311 12.012674 12.836776 12.366675 39 H 7.788959 8.116347 9.400904 10.317152 10.069127 40 H 5.530646 6.063615 7.408522 8.218059 7.839283 41 H 2.146944 1.082706 2.150250 3.407489 3.872357 42 H 3.910559 3.405752 2.146566 1.083891 2.165522 43 H 3.412114 3.873377 3.383512 2.165980 1.084204 44 H 2.633661 3.833959 4.734310 4.785436 3.886467 45 H 3.447320 4.512532 5.711018 6.086532 5.346738 46 H 3.232915 3.582919 4.663729 5.355603 5.128203 47 H 3.993415 4.736347 5.659195 5.973547 5.403508 48 H 2.645545 3.234479 3.969190 4.236044 3.799488 31 32 33 34 35 31 C 0.000000 32 H 6.699643 0.000000 33 H 3.346932 4.157326 0.000000 34 H 4.424522 4.322280 4.512691 0.000000 35 H 2.856387 7.032115 5.000065 3.570248 0.000000 36 H 7.944069 8.441844 8.831415 5.334063 5.237372 37 H 9.271315 8.065299 9.534762 5.687337 6.872025 38 H 11.018765 8.230833 10.635949 7.031503 8.912548 39 H 8.873129 4.139908 7.407892 4.934457 7.768061 40 H 6.571261 3.796292 5.703622 2.700192 5.296920 41 H 3.369263 5.195377 3.793874 3.152562 4.561699 42 H 3.389105 8.321067 4.817271 6.916928 6.113515 43 H 2.135148 8.370156 4.462150 6.545397 4.604960 44 H 2.690504 5.177678 2.727568 3.576630 2.701757 45 H 4.023204 4.601568 3.810215 2.575794 2.880550 46 H 4.148150 7.086806 6.065554 2.919309 3.055685 47 H 4.408791 8.330731 6.881699 4.117006 2.537630 48 H 2.994636 7.783412 5.737863 3.974121 2.460641 36 37 38 39 40 36 H 0.000000 37 H 2.339944 0.000000 38 H 4.737258 2.468485 0.000000 39 H 6.291768 4.957493 4.299538 0.000000 40 H 4.755101 4.305998 4.966380 2.474143 0.000000 41 H 8.204530 8.767777 10.090954 7.508141 5.610760 42 H 11.143683 12.299850 13.908256 11.316696 9.265941 43 H 9.827160 11.313244 13.111669 10.903690 8.649452 44 H 6.509893 7.652900 9.165659 6.897588 4.688849 45 H 5.071948 5.956330 7.395384 5.345691 3.043035 46 H 5.724451 6.715574 8.614695 7.586948 5.342251 47 H 5.214255 6.744185 8.951154 8.519222 6.163145 48 H 6.610835 7.991764 10.015671 8.829855 6.445992 41 42 43 44 45 41 H 0.000000 42 H 4.290839 0.000000 43 H 4.956022 2.527298 0.000000 44 H 4.334448 5.774170 4.379705 0.000000 45 H 4.631670 7.139665 5.967550 1.771160 0.000000 46 H 3.454741 6.314013 5.960802 4.794710 4.448046 47 H 4.917182 6.894580 5.978760 5.038010 4.799414 48 H 3.637071 5.138559 4.475112 4.412703 4.696948 46 47 48 46 H 0.000000 47 H 1.774789 0.000000 48 H 1.771160 1.768708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369809 0.0799909 0.0658316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3154.2050974629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3154.2003068779 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.045284 -0.010863 0.005663 Rot= 0.999999 0.000198 0.000468 -0.001073 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27605815 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000252762 -0.000243874 0.000150761 2 9 0.000029190 -0.000056304 0.000055047 3 9 -0.000002152 -0.000010823 -0.000016979 4 8 0.000366909 -0.000356871 0.000107740 5 7 -0.000084095 0.000040810 -0.000122460 6 7 0.000105860 0.000103046 -0.000064741 7 7 -0.000114312 0.000069192 -0.000085899 8 7 -0.000229881 0.000063940 -0.000333409 9 7 0.000088226 -0.000137991 0.000036429 10 6 -0.000128075 -0.000092097 0.000210628 11 6 0.000168081 -0.000003963 -0.000009082 12 6 0.000196545 -0.000029788 -0.000188699 13 6 -0.000568855 0.000341536 0.000058159 14 6 0.000238281 0.000291644 0.000088457 15 6 -0.000075210 -0.000263640 -0.000035216 16 6 0.000242659 0.000058627 -0.000016579 17 6 0.000209197 -0.000016730 -0.000181445 18 6 0.000000132 -0.000071904 0.000469124 19 6 -0.000117060 0.000229714 0.000014081 20 6 -0.000098373 0.000023453 -0.000358329 21 6 0.000039284 0.000051334 0.000124485 22 6 -0.000063477 -0.000085701 -0.000105183 23 6 0.000139447 -0.000057800 -0.000024320 24 6 -0.000045276 -0.000048243 0.000026429 25 6 0.000060862 -0.000124101 0.000077761 26 6 0.000014948 0.000071789 0.000018802 27 6 -0.000015701 0.000056551 -0.000024942 28 6 0.000017655 -0.000032300 0.000055419 29 6 -0.000002696 0.000057828 -0.000009166 30 6 -0.000003435 -0.000011870 -0.000011890 31 6 0.000018456 -0.000021720 0.000070430 32 1 0.000033896 0.000008672 -0.000015599 33 1 -0.000039325 -0.000002331 -0.000012129 34 1 0.000091594 -0.000024767 -0.000047016 35 1 -0.000036355 -0.000072370 -0.000004760 36 1 -0.000088447 0.000057965 -0.000001400 37 1 -0.000009648 -0.000036337 0.000065416 38 1 -0.000014767 0.000005215 0.000017579 39 1 -0.000007190 0.000033311 -0.000074940 40 1 0.000018352 0.000128362 0.000050382 41 1 0.000014277 0.000009834 0.000029725 42 1 0.000006212 0.000001637 -0.000003121 43 1 -0.000011579 -0.000000561 0.000002323 44 1 -0.000111222 0.000080864 0.000045006 45 1 0.000059049 -0.000090982 -0.000046875 46 1 -0.000052894 0.000045835 -0.000012287 47 1 -0.000019075 0.000036130 0.000008399 48 1 0.000032752 0.000025780 0.000023886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568855 RMS 0.000127482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599007 RMS 0.000081233 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities 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 DE= -1.13D-05 DEPred=-1.25D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.3784D-01 3.2864D-01 Trust test= 9.08D-01 RLast= 1.10D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 ITU= 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00135 0.00403 0.00467 0.00794 0.01003 Eigenvalues --- 0.01166 0.01391 0.01459 0.01617 0.01748 Eigenvalues --- 0.01821 0.01925 0.01958 0.02043 0.02054 Eigenvalues --- 0.02099 0.02133 0.02153 0.02162 0.02174 Eigenvalues --- 0.02195 0.02212 0.02215 0.02226 0.02231 Eigenvalues --- 0.02245 0.02249 0.02255 0.02290 0.02351 Eigenvalues --- 0.02388 0.02459 0.02500 0.02918 0.03084 Eigenvalues --- 0.03582 0.03891 0.04580 0.04894 0.05295 Eigenvalues --- 0.05469 0.05551 0.05683 0.05821 0.06476 Eigenvalues --- 0.07986 0.08588 0.09176 0.09611 0.12794 Eigenvalues --- 0.15466 0.15802 0.15963 0.15989 0.15993 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16019 Eigenvalues --- 0.16034 0.16136 0.16205 0.17226 0.18536 Eigenvalues --- 0.19624 0.20074 0.20673 0.21838 0.22267 Eigenvalues --- 0.22456 0.22998 0.23388 0.23533 0.23726 Eigenvalues --- 0.23911 0.24259 0.24770 0.24925 0.25086 Eigenvalues --- 0.25449 0.25866 0.25967 0.26696 0.27905 Eigenvalues --- 0.28541 0.28634 0.29929 0.30317 0.31242 Eigenvalues --- 0.32339 0.33735 0.34392 0.34463 0.34550 Eigenvalues --- 0.34568 0.34722 0.35050 0.35262 0.35398 Eigenvalues --- 0.35400 0.35442 0.35497 0.35539 0.35684 Eigenvalues --- 0.35737 0.35897 0.36048 0.37299 0.38359 Eigenvalues --- 0.39745 0.41621 0.41793 0.42435 0.43370 Eigenvalues --- 0.44789 0.45269 0.45860 0.46303 0.46541 Eigenvalues --- 0.46693 0.46834 0.47118 0.47225 0.47736 Eigenvalues --- 0.48032 0.48278 0.48949 0.50466 0.52464 Eigenvalues --- 0.52656 0.53446 0.56536 0.57602 0.58439 Eigenvalues --- 0.61529 0.68464 1.22687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.49117500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02172 0.80018 -0.69002 -0.16981 -0.13853 RFO-DIIS coefs: 0.19399 0.02177 -0.03931 Iteration 1 RMS(Cart)= 0.00974354 RMS(Int)= 0.00002709 Iteration 2 RMS(Cart)= 0.00008599 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31008 0.00027 0.00077 0.00045 0.00121 3.31129 R2 3.24406 -0.00009 -0.00018 0.00008 -0.00009 3.24397 R3 2.57160 -0.00001 0.00007 -0.00011 -0.00004 2.57155 R4 2.53816 0.00002 0.00002 -0.00004 -0.00001 2.53815 R5 2.65407 0.00060 0.00051 0.00052 0.00103 2.65511 R6 1.83691 -0.00003 -0.00006 -0.00017 -0.00023 1.83668 R7 2.57000 -0.00000 -0.00007 0.00031 0.00025 2.57025 R8 2.55116 0.00003 0.00015 -0.00007 0.00009 2.55125 R9 2.72607 -0.00001 -0.00025 0.00024 -0.00001 2.72605 R10 2.50697 -0.00013 0.00000 -0.00013 -0.00013 2.50684 R11 2.56397 0.00010 0.00017 0.00002 0.00018 2.56415 R12 2.49605 -0.00009 -0.00024 0.00019 -0.00006 2.49599 R13 2.46289 -0.00021 -0.00058 -0.00011 -0.00069 2.46220 R14 2.60106 0.00026 0.00011 0.00017 0.00028 2.60134 R15 2.20827 0.00011 0.00007 -0.00002 0.00005 2.20833 R16 2.04311 0.00002 0.00001 0.00004 0.00006 2.04316 R17 2.04558 0.00002 0.00007 -0.00004 0.00002 2.04561 R18 2.94590 -0.00015 -0.00033 0.00008 -0.00025 2.94564 R19 2.06331 0.00011 -0.00071 0.00075 0.00005 2.06336 R20 2.06041 -0.00003 0.00002 -0.00017 -0.00015 2.06027 R21 2.95094 0.00014 0.00045 -0.00078 -0.00033 2.95061 R22 2.87667 -0.00012 0.00105 -0.00113 -0.00008 2.87659 R23 2.89108 0.00013 0.00036 0.00005 0.00041 2.89149 R24 2.84267 0.00003 0.00042 -0.00023 0.00019 2.84286 R25 2.07275 -0.00002 0.00033 -0.00025 0.00007 2.07283 R26 2.06570 -0.00007 -0.00005 -0.00002 -0.00007 2.06562 R27 2.06531 0.00000 -0.00002 0.00001 -0.00002 2.06529 R28 2.06510 -0.00001 -0.00011 0.00007 -0.00004 2.06505 R29 2.59601 -0.00009 0.00009 -0.00014 -0.00006 2.59595 R30 2.04229 0.00002 0.00015 -0.00009 0.00006 2.04235 R31 2.76557 -0.00013 -0.00084 0.00016 -0.00069 2.76488 R32 2.69366 -0.00001 -0.00000 -0.00012 -0.00013 2.69354 R33 2.65002 0.00012 0.00001 0.00026 0.00027 2.65030 R34 2.65297 0.00004 -0.00022 0.00034 0.00012 2.65309 R35 2.61557 -0.00006 0.00004 -0.00021 -0.00017 2.61540 R36 2.05353 0.00003 0.00008 0.00003 0.00010 2.05363 R37 2.65253 0.00006 0.00025 -0.00001 0.00024 2.65277 R38 2.05044 0.00001 -0.00000 0.00003 0.00003 2.05047 R39 2.65124 -0.00000 -0.00014 0.00007 -0.00007 2.65117 R40 2.61788 -0.00003 0.00010 -0.00015 -0.00005 2.61783 R41 2.05072 0.00001 -0.00009 0.00006 -0.00003 2.05069 R42 2.05566 0.00005 -0.00034 0.00042 0.00008 2.05574 R43 2.63732 -0.00004 0.00030 -0.00029 0.00000 2.63732 R44 2.63821 -0.00015 0.00038 -0.00051 -0.00012 2.63809 R45 2.62202 -0.00004 0.00017 -0.00016 0.00001 2.62203 R46 2.04602 0.00002 -0.00026 0.00023 -0.00003 2.04599 R47 2.62152 0.00004 -0.00028 0.00029 0.00001 2.62153 R48 2.62849 0.00004 -0.00014 0.00014 0.00000 2.62850 R49 2.04826 0.00000 0.00005 -0.00003 0.00002 2.04828 R50 2.61727 0.00003 0.00007 -0.00004 0.00003 2.61731 R51 2.04885 0.00000 0.00000 0.00000 0.00001 2.04886 A1 1.55832 -0.00002 0.00022 -0.00045 -0.00023 1.55808 A2 1.85442 0.00017 0.00085 -0.00036 0.00049 1.85491 A3 1.91172 -0.00003 0.00040 -0.00075 -0.00036 1.91136 A4 2.09262 0.00001 -0.00017 -0.00011 -0.00030 2.09232 A5 2.26784 0.00002 -0.00088 0.00124 0.00033 2.26817 A6 1.77476 0.00005 -0.00066 0.00099 0.00033 1.77510 A7 1.77950 0.00002 -0.00037 0.00044 0.00007 1.77957 A8 1.96572 0.00006 0.00032 0.00029 0.00061 1.96633 A9 2.02400 -0.00003 0.00064 -0.00087 -0.00023 2.02376 A10 2.11370 0.00005 -0.00043 0.00076 0.00033 2.11403 A11 2.14545 -0.00001 -0.00020 0.00010 -0.00010 2.14535 A12 1.93449 -0.00000 -0.00001 0.00018 0.00017 1.93467 A13 2.13796 -0.00003 -0.00001 -0.00026 -0.00027 2.13769 A14 2.21065 0.00003 0.00000 0.00008 0.00008 2.21073 A15 1.93923 0.00012 -0.00084 0.00137 0.00053 1.93976 A16 1.90736 -0.00008 -0.00028 0.00047 0.00019 1.90755 A17 1.85859 0.00002 0.00134 -0.00137 -0.00004 1.85855 A18 1.92821 -0.00002 -0.00049 0.00005 -0.00045 1.92776 A19 1.93466 -0.00007 0.00011 -0.00050 -0.00039 1.93427 A20 1.89393 0.00003 0.00024 -0.00007 0.00017 1.89410 A21 1.92967 0.00000 -0.00189 0.00232 0.00043 1.93010 A22 1.92304 0.00001 0.00134 -0.00145 -0.00010 1.92294 A23 1.85421 0.00003 0.00127 -0.00129 -0.00002 1.85419 A24 1.92273 0.00017 -0.00029 0.00092 0.00062 1.92335 A25 1.89553 -0.00021 -0.00049 -0.00059 -0.00108 1.89445 A26 1.93752 -0.00001 0.00006 0.00005 0.00011 1.93764 A27 1.93374 -0.00001 0.00027 -0.00034 -0.00006 1.93368 A28 1.93628 0.00033 -0.00005 0.00041 0.00036 1.93664 A29 1.88645 -0.00006 0.00040 0.00001 0.00041 1.88686 A30 1.92775 -0.00025 0.00011 -0.00031 -0.00020 1.92755 A31 1.89848 0.00002 -0.00046 -0.00010 -0.00056 1.89792 A32 1.87944 -0.00003 -0.00030 0.00035 0.00005 1.87949 A33 1.91608 0.00004 -0.00002 -0.00001 -0.00003 1.91604 A34 1.94191 -0.00004 0.00030 -0.00013 0.00018 1.94208 A35 1.93498 -0.00006 -0.00004 -0.00036 -0.00040 1.93458 A36 1.89472 0.00002 -0.00006 0.00030 0.00024 1.89495 A37 1.88918 0.00000 0.00006 -0.00003 0.00003 1.88921 A38 1.88562 0.00004 -0.00025 0.00025 0.00001 1.88562 A39 1.97860 -0.00005 -0.00039 0.00006 -0.00034 1.97826 A40 2.12336 -0.00006 -0.00029 0.00013 -0.00016 2.12320 A41 2.18107 0.00011 0.00068 -0.00019 0.00048 2.18155 A42 1.93236 0.00010 -0.00025 0.00069 0.00045 1.93281 A43 2.10760 -0.00014 -0.00036 -0.00068 -0.00104 2.10657 A44 2.24232 0.00004 0.00065 -0.00009 0.00057 2.24289 A45 1.98969 -0.00009 0.00013 -0.00062 -0.00049 1.98919 A46 2.07715 0.00008 -0.00102 0.00028 -0.00074 2.07641 A47 2.21560 0.00001 0.00090 0.00041 0.00131 2.21691 A48 2.11770 -0.00004 0.00055 -0.00027 0.00028 2.11798 A49 2.08772 0.00015 -0.00011 0.00044 0.00033 2.08805 A50 2.07765 -0.00010 -0.00041 -0.00019 -0.00060 2.07705 A51 2.10905 0.00004 0.00005 0.00012 0.00017 2.10922 A52 2.09095 0.00005 0.00054 0.00007 0.00061 2.09156 A53 2.08300 -0.00009 -0.00061 -0.00018 -0.00078 2.08222 A54 2.09262 0.00003 0.00030 0.00001 0.00031 2.09293 A55 2.10422 -0.00003 -0.00024 -0.00005 -0.00029 2.10393 A56 2.08630 -0.00000 -0.00005 0.00005 -0.00001 2.08629 A57 2.09625 -0.00003 0.00019 -0.00020 -0.00002 2.09623 A58 2.10020 0.00008 0.00021 0.00020 0.00041 2.10061 A59 2.08674 -0.00006 -0.00040 0.00001 -0.00039 2.08635 A60 2.09891 0.00004 -0.00001 0.00006 0.00005 2.09896 A61 2.08535 0.00006 0.00011 0.00040 0.00051 2.08585 A62 2.09891 -0.00010 -0.00009 -0.00046 -0.00055 2.09836 A63 2.10137 0.00005 0.00047 0.00000 0.00047 2.10184 A64 2.08931 0.00003 -0.00074 0.00063 -0.00011 2.08920 A65 2.09232 -0.00008 0.00027 -0.00064 -0.00037 2.09195 A66 2.10451 0.00005 0.00041 -0.00001 0.00040 2.10491 A67 2.13471 -0.00012 0.00008 -0.00057 -0.00049 2.13423 A68 2.04328 0.00006 -0.00054 0.00058 0.00004 2.04332 A69 2.09338 -0.00001 0.00025 -0.00026 -0.00002 2.09336 A70 2.08615 -0.00002 0.00008 -0.00003 0.00004 2.08619 A71 2.10359 0.00002 -0.00032 0.00029 -0.00003 2.10356 A72 2.07245 0.00001 0.00013 -0.00012 0.00002 2.07247 A73 2.07507 0.00001 -0.00019 0.00019 -0.00000 2.07506 A74 2.13566 -0.00002 0.00006 -0.00007 -0.00002 2.13565 A75 2.06461 -0.00001 -0.00006 0.00007 0.00001 2.06461 A76 2.09626 -0.00001 0.00001 -0.00005 -0.00004 2.09622 A77 2.12232 0.00002 0.00005 -0.00002 0.00003 2.12236 A78 2.08011 -0.00001 0.00011 -0.00012 -0.00001 2.08010 A79 2.12265 0.00001 -0.00019 0.00015 -0.00004 2.12261 A80 2.08042 0.00001 0.00008 -0.00003 0.00006 2.08047 A81 2.07978 -0.00010 0.00014 -0.00035 -0.00021 2.07957 A82 2.05405 0.00011 -0.00032 0.00052 0.00021 2.05426 A83 2.14933 -0.00001 0.00018 -0.00018 0.00000 2.14933 A84 3.14130 -0.00013 0.00269 -0.00297 -0.00028 3.14102 A85 3.13749 0.00020 0.00107 0.00574 0.00682 3.14431 D1 0.00407 0.00003 0.00086 -0.00003 0.00083 0.00490 D2 3.12736 -0.00002 0.00052 -0.00006 0.00045 3.12782 D3 0.00373 -0.00002 -0.00181 0.00137 -0.00044 0.00329 D4 3.10346 -0.00002 -0.00026 -0.00050 -0.00076 3.10269 D5 0.97922 0.00014 -0.00854 0.00175 -0.00679 0.97243 D6 -1.15033 -0.00009 -0.00780 0.00001 -0.00779 -1.15812 D7 3.03273 -0.00010 -0.00938 0.00152 -0.00786 3.02487 D8 0.02022 0.00002 0.00065 -0.00048 0.00017 0.02039 D9 3.01823 0.00005 -0.00395 0.00208 -0.00187 3.01636 D10 -0.02512 -0.00001 -0.00020 -0.00056 -0.00076 -0.02587 D11 3.12901 -0.00000 0.00148 -0.00063 0.00085 3.12986 D12 -3.00422 -0.00004 0.00493 -0.00329 0.00164 -3.00258 D13 0.14990 -0.00003 0.00660 -0.00336 0.00325 0.15315 D14 -1.53875 -0.00005 0.00259 -0.00346 -0.00087 -1.53962 D15 2.61222 -0.00005 0.00395 -0.00473 -0.00078 2.61144 D16 0.56972 -0.00006 0.00308 -0.00414 -0.00106 0.56865 D17 1.42605 -0.00002 -0.00295 -0.00052 -0.00347 1.42258 D18 -0.70616 -0.00002 -0.00159 -0.00180 -0.00339 -0.70954 D19 -2.74867 -0.00003 -0.00246 -0.00121 -0.00367 -2.75233 D20 -0.00985 -0.00003 -0.00095 0.00142 0.00046 -0.00939 D21 3.12295 0.00001 0.00017 -0.00026 -0.00009 3.12285 D22 -0.00441 0.00002 0.00085 -0.00176 -0.00090 -0.00532 D23 -3.13704 -0.00002 -0.00029 -0.00005 -0.00034 -3.13738 D24 0.01748 -0.00000 -0.00036 0.00133 0.00096 0.01844 D25 -3.13729 -0.00001 -0.00213 0.00139 -0.00074 -3.13802 D26 -0.01077 -0.00003 0.00035 -0.00133 -0.00098 -0.01175 D27 -3.13336 0.00003 0.00072 -0.00130 -0.00058 -3.13394 D28 0.01392 0.00001 -0.00180 0.00244 0.00063 0.01455 D29 -3.08904 -0.00004 -0.00195 0.00063 -0.00132 -3.09036 D30 0.69675 0.00002 0.00393 -0.00022 0.00370 0.70045 D31 2.82649 0.00015 0.00415 0.00012 0.00427 2.83077 D32 -1.33123 0.00011 0.00373 0.00038 0.00411 -1.32711 D33 2.81681 -0.00001 0.00267 0.00132 0.00399 2.82080 D34 -1.33663 0.00012 0.00290 0.00167 0.00456 -1.33207 D35 0.78884 0.00008 0.00247 0.00193 0.00440 0.79324 D36 -1.36628 -0.00004 0.00272 0.00094 0.00366 -1.36262 D37 0.76346 0.00010 0.00295 0.00128 0.00423 0.76770 D38 2.88893 0.00005 0.00252 0.00155 0.00407 2.89300 D39 -1.08267 0.00005 -0.00577 0.00126 -0.00451 -1.08718 D40 1.06515 -0.00005 -0.00546 0.00091 -0.00456 1.06059 D41 3.12199 0.00006 -0.00562 0.00157 -0.00404 3.11795 D42 3.06686 -0.00008 -0.00409 -0.00130 -0.00539 3.06146 D43 -1.06851 -0.00018 -0.00379 -0.00166 -0.00544 -1.07395 D44 0.98833 -0.00006 -0.00394 -0.00099 -0.00493 0.98340 D45 0.96651 0.00009 -0.00332 -0.00121 -0.00453 0.96198 D46 3.11433 -0.00001 -0.00302 -0.00156 -0.00458 3.10975 D47 -1.11202 0.00010 -0.00317 -0.00090 -0.00406 -1.11608 D48 -0.05230 0.00002 -0.00103 -0.00171 -0.00274 -0.05504 D49 3.13019 0.00004 0.00027 -0.00155 -0.00129 3.12890 D50 2.02376 -0.00007 -0.00281 0.00000 -0.00281 2.02095 D51 -1.07693 -0.00005 -0.00152 0.00016 -0.00136 -1.07829 D52 -2.14302 -0.00001 -0.00346 0.00079 -0.00267 -2.14569 D53 1.03947 0.00002 -0.00217 0.00095 -0.00121 1.03826 D54 0.96787 0.00010 -0.00234 0.00210 -0.00025 0.96762 D55 3.06565 0.00013 -0.00224 0.00238 0.00014 3.06578 D56 -1.11861 0.00011 -0.00238 0.00237 -0.00001 -1.11862 D57 -1.18488 -0.00013 -0.00255 0.00203 -0.00052 -1.18540 D58 0.91290 -0.00011 -0.00245 0.00231 -0.00013 0.91276 D59 3.01183 -0.00013 -0.00259 0.00231 -0.00028 3.01155 D60 3.03913 0.00003 -0.00198 0.00185 -0.00013 3.03899 D61 -1.14628 0.00006 -0.00188 0.00213 0.00025 -1.14603 D62 0.95265 0.00004 -0.00201 0.00212 0.00011 0.95276 D63 2.87822 0.00008 0.01450 0.00260 0.01710 2.89532 D64 -0.28388 0.00001 0.01410 0.00257 0.01667 -0.26720 D65 -1.25370 0.00012 0.01489 0.00224 0.01713 -1.23657 D66 1.86740 0.00005 0.01449 0.00221 0.01670 1.88409 D67 0.81712 -0.00001 0.01423 0.00215 0.01637 0.83349 D68 -2.34497 -0.00008 0.01382 0.00212 0.01594 -2.32903 D69 -0.01055 0.00001 0.00243 -0.00242 0.00001 -0.01054 D70 3.08876 0.00007 0.00253 -0.00045 0.00209 3.09085 D71 -3.10619 0.00002 0.00076 -0.00035 0.00041 -3.10578 D72 -0.00688 0.00007 0.00087 0.00162 0.00249 -0.00438 D73 -2.85924 0.00003 -0.00578 -0.00018 -0.00595 -2.86519 D74 0.29807 0.00005 -0.00809 0.00197 -0.00612 0.29194 D75 0.32652 -0.00002 -0.00592 -0.00221 -0.00813 0.31839 D76 -2.79936 -0.00001 -0.00823 -0.00007 -0.00830 -2.80766 D77 -3.11919 -0.00003 -0.00157 0.00059 -0.00098 -3.12017 D78 0.04269 -0.00001 -0.00071 -0.00011 -0.00082 0.04187 D79 0.00678 -0.00004 0.00074 -0.00153 -0.00080 0.00598 D80 -3.11452 -0.00003 0.00160 -0.00224 -0.00064 -3.11516 D81 3.12009 0.00002 0.00177 -0.00077 0.00099 3.12108 D82 -0.00079 0.00006 0.00176 -0.00018 0.00158 0.00078 D83 -0.00616 0.00003 -0.00050 0.00132 0.00082 -0.00534 D84 -3.12704 0.00007 -0.00052 0.00192 0.00140 -3.12563 D85 -0.00327 0.00003 -0.00022 0.00055 0.00033 -0.00294 D86 -3.13522 -0.00000 -0.00007 -0.00048 -0.00055 -3.13576 D87 3.11812 0.00001 -0.00107 0.00126 0.00019 3.11831 D88 -0.01382 -0.00002 -0.00092 0.00023 -0.00069 -0.01451 D89 -3.14050 -0.00003 0.00028 -0.00075 -0.00047 -3.14097 D90 -0.00091 -0.00000 -0.00053 0.00065 0.00012 -0.00079 D91 -0.00846 0.00000 0.00013 0.00026 0.00040 -0.00806 D92 3.13113 0.00003 -0.00068 0.00167 0.00099 3.13212 D93 3.14109 0.00002 -0.00006 0.00055 0.00050 3.14158 D94 -0.00639 0.00001 0.00017 0.00041 0.00059 -0.00581 D95 0.00150 -0.00001 0.00076 -0.00086 -0.00010 0.00141 D96 3.13721 -0.00002 0.00099 -0.00100 -0.00001 3.13720 D97 0.00207 -0.00001 -0.00024 -0.00014 -0.00038 0.00169 D98 3.12292 -0.00005 -0.00024 -0.00072 -0.00096 3.12196 D99 -3.13359 0.00000 -0.00047 -0.00000 -0.00047 -3.13406 D100 -0.01274 -0.00004 -0.00047 -0.00058 -0.00105 -0.01380 D101 -3.10340 0.00002 -0.00074 0.00191 0.00117 -3.10223 D102 0.02577 0.00001 -0.00005 0.00092 0.00088 0.02665 D103 -0.00063 -0.00001 -0.00195 0.00173 -0.00023 -0.00085 D104 3.12855 -0.00002 -0.00126 0.00075 -0.00052 3.12803 D105 -0.03228 -0.00002 0.00044 -0.00157 -0.00113 -0.03342 D106 3.10166 -0.00002 0.00021 -0.00151 -0.00130 3.10036 D107 -3.13433 0.00001 0.00167 -0.00140 0.00026 -3.13407 D108 -0.00039 0.00000 0.00144 -0.00134 0.00010 -0.00030 D109 3.14038 0.00001 0.00113 -0.00090 0.00023 3.14061 D110 0.00110 0.00001 0.00109 -0.00071 0.00037 0.00147 D111 0.01133 0.00002 0.00043 0.00009 0.00052 0.01185 D112 -3.12795 0.00002 0.00038 0.00028 0.00067 -3.12729 D113 -3.13979 -0.00001 0.00037 -0.00060 -0.00023 -3.14002 D114 -0.00024 -0.00000 -0.00025 0.00024 -0.00001 -0.00024 D115 -0.00052 -0.00001 0.00042 -0.00079 -0.00037 -0.00088 D116 3.13904 -0.00000 -0.00020 0.00005 -0.00015 3.13889 D117 -0.00050 0.00001 -0.00096 0.00119 0.00023 -0.00027 D118 3.14080 0.00000 -0.00065 0.00080 0.00015 3.14095 D119 -3.14002 0.00000 -0.00033 0.00034 0.00000 -3.14002 D120 0.00128 -0.00000 -0.00002 -0.00005 -0.00007 0.00120 D121 3.13502 -0.00001 -0.00020 -0.00007 -0.00027 3.13475 D122 0.00097 -0.00001 0.00002 -0.00013 -0.00010 0.00087 D123 -0.00629 -0.00001 -0.00050 0.00031 -0.00019 -0.00648 D124 -3.14034 -0.00000 -0.00028 0.00026 -0.00002 -3.14036 Item Value Threshold Converged? Maximum Force 0.000599 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.056966 0.000006 NO RMS Displacement 0.009749 0.000004 NO Predicted change in Energy=-5.826995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.130785 7.210817 6.382627 2 9 0 -1.958738 11.072287 3.112304 3 9 0 2.013439 9.528797 -0.248844 4 8 0 0.867936 8.105266 4.169082 5 7 0 1.463748 10.543550 5.243649 6 7 0 2.284235 9.870089 6.094042 7 7 0 3.479249 11.290318 4.778254 8 7 0 -0.581465 7.484130 6.444709 9 7 0 3.970947 5.657308 12.270973 10 6 0 3.471698 10.365505 5.771135 11 6 0 2.198735 11.363864 4.462910 12 6 0 0.068874 10.186067 5.156899 13 6 0 -0.158781 9.061999 4.101249 14 6 0 -1.545286 8.381112 4.329175 15 6 0 -1.832502 7.353381 3.232585 16 6 0 -1.610609 7.734108 5.685742 17 6 0 -2.278812 6.644900 7.761291 18 6 0 -0.931306 6.877356 7.629774 19 6 0 3.135637 5.861951 11.479774 20 6 0 0.111954 6.593307 8.615483 21 6 0 -0.108806 5.701661 9.675281 22 6 0 0.876866 5.459745 10.616246 23 6 0 2.117387 6.108691 10.513371 24 6 0 2.346680 6.998532 9.453254 25 6 0 1.355668 7.236880 8.515100 26 6 0 -0.075047 9.678440 2.711947 27 6 0 0.937565 9.303043 1.827966 28 6 0 1.028834 9.907638 0.582437 29 6 0 0.141967 10.890232 0.167176 30 6 0 -0.871746 11.274392 1.038682 31 6 0 -0.960542 10.667732 2.280599 32 1 0 4.368439 10.047198 6.284476 33 1 0 1.755728 11.992301 3.700943 34 1 0 0.884840 7.788457 5.087771 35 1 0 -2.317318 9.159494 4.293674 36 1 0 -2.808746 6.214096 8.598923 37 1 0 -1.057623 5.177408 9.752099 38 1 0 0.702683 4.764814 11.431162 39 1 0 3.304370 7.503065 9.376481 40 1 0 1.533970 7.942006 7.706134 41 1 0 1.654053 8.548322 2.126728 42 1 0 0.248843 11.339911 -0.813237 43 1 0 -1.593748 12.037216 0.769755 44 1 0 -0.515607 11.072534 4.902404 45 1 0 -0.226786 9.849879 6.150982 46 1 0 -1.017305 6.626810 3.183838 47 1 0 -2.765262 6.817578 3.425766 48 1 0 -1.916886 7.838823 2.257191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.194194 0.000000 3 F 8.707036 5.427511 0.000000 4 O 4.657208 4.232030 4.780867 0.000000 5 N 5.789138 4.066400 5.612429 2.730369 0.000000 6 N 6.039657 5.323426 6.357831 2.970853 1.360117 7 N 7.931512 5.691628 5.524787 4.163484 2.199204 8 N 2.564681 5.086912 7.464439 2.768583 3.871111 9 N 9.355245 12.180492 13.250135 9.014533 8.918783 10 C 7.342940 6.087574 6.250340 3.801950 2.083699 11 C 7.024023 4.381065 5.059885 3.532113 1.350064 12 C 4.537878 3.012800 5.782335 2.438035 1.442566 13 C 4.179039 2.873868 4.884644 1.405022 2.476424 14 C 2.846060 2.982305 5.911004 2.434206 3.816633 15 C 3.410077 3.722992 5.625304 2.955457 5.008675 16 C 1.752261 4.229328 7.181500 2.929368 4.188088 17 C 1.716635 6.427852 9.534282 4.993862 5.961942 18 C 2.550350 6.249848 8.818973 4.089183 4.987069 19 C 8.189530 11.095711 12.339593 7.976286 7.975076 20 C 3.985263 7.391482 9.529378 4.756891 5.366660 21 C 4.717148 8.679777 10.846158 6.086835 6.749532 22 C 6.086957 9.790323 11.657579 6.968843 7.419859 23 C 6.769125 9.799381 11.293060 6.767380 6.918467 24 C 6.283028 8.679847 10.032148 5.597679 5.573822 25 C 4.967533 7.408497 9.082525 4.458682 4.652756 26 C 5.375926 2.377264 3.626356 2.342506 3.086393 27 C 6.455526 3.628818 2.349810 2.630655 3.671869 28 C 7.630038 4.084388 1.343129 4.017270 4.724450 29 C 7.929743 3.622138 2.351380 4.929333 5.257173 30 C 7.083335 2.349959 3.609587 4.782182 4.865225 31 C 5.786782 1.360806 4.066918 3.670958 3.830440 32 H 8.018295 7.151688 6.964124 4.527638 3.125206 33 H 7.343843 3.871715 4.662197 4.014519 2.136369 34 H 4.258587 4.771996 5.725555 0.971927 2.819570 35 H 2.970318 2.276619 6.286996 3.357494 4.136971 36 H 2.451353 7.377501 10.607718 6.059538 6.946672 37 H 4.448157 8.924600 11.330705 6.591677 7.448417 38 H 6.794565 10.773614 12.682119 7.995231 8.500490 39 H 7.103506 8.926341 9.920533 5.780645 5.450939 40 H 4.903698 6.565131 8.125852 3.602914 3.582847 41 H 6.541886 4.515974 2.594962 2.232821 3.705719 42 H 8.958334 4.511641 2.590844 5.972412 6.228647 43 H 7.560485 2.559657 4.510156 5.751134 5.620948 44 H 4.893166 2.299366 5.942605 3.355091 2.077047 45 H 3.930843 3.705064 6.788186 2.858324 2.040181 46 H 3.878158 4.544631 5.421277 2.590497 5.073391 47 H 3.005206 4.341807 6.609800 3.925658 5.922169 48 H 4.345936 3.344886 4.958193 3.388444 5.259579 6 7 8 9 10 6 N 0.000000 7 N 2.275172 0.000000 8 N 3.745398 5.809779 0.000000 9 N 7.664659 9.386874 7.616238 0.000000 10 C 1.326565 1.356890 5.018382 8.041409 0.000000 11 C 2.213429 1.320821 5.168112 9.832160 2.080531 12 C 2.426089 3.604636 3.062982 9.292248 3.462470 13 C 3.254621 4.319607 2.856595 9.766829 4.203335 14 C 4.471805 5.823324 2.491789 10.045899 5.584549 15 C 5.609748 6.789938 3.449628 10.874242 6.606940 16 C 4.460822 6.275094 1.302942 8.878746 5.723756 17 C 5.831206 7.977072 2.306227 7.769946 7.132460 18 C 4.653453 6.859912 1.376569 6.860126 5.916770 19 C 6.767286 8.631083 6.465306 1.168597 7.278976 20 C 4.670521 6.937212 2.446764 5.397271 5.797212 21 C 5.993973 8.251551 3.719838 4.835698 7.057889 22 C 6.471642 8.651597 4.860718 3.514327 7.367139 23 C 5.805723 7.848279 5.072440 2.593954 6.514861 24 C 4.419733 6.446531 4.226249 3.518049 5.114701 25 C 3.695612 5.907958 2.846073 4.841623 4.668535 26 C 4.128136 4.415971 4.359469 11.131691 4.733930 27 C 4.509375 4.371912 5.189433 11.469489 4.806167 28 C 5.652896 5.051853 6.544669 12.780579 5.753244 29 C 6.384179 5.706098 7.178601 13.731223 6.539633 30 C 6.122822 5.737230 6.608743 13.459854 6.487503 31 C 5.070223 5.132021 5.255363 12.216035 5.649773 32 H 2.100366 2.145859 5.576427 7.434197 1.081195 33 H 3.241917 2.150326 5.771857 10.885070 3.142724 34 H 2.702606 4.369186 2.020878 8.103348 3.714835 35 H 4.992050 6.194790 3.232179 10.744528 6.095085 36 H 6.751235 8.938927 3.348791 7.730343 8.042049 37 H 6.824269 9.093405 4.060360 5.644604 7.954821 38 H 7.553144 9.723821 5.823094 3.490470 8.430367 39 H 4.173473 5.959661 4.867787 3.497032 4.606525 40 H 2.622831 4.854666 2.505176 5.656541 3.656823 41 H 4.228922 4.228531 4.977450 10.799614 4.459562 42 H 7.349401 6.457766 8.260402 14.742543 7.395283 43 H 6.934207 6.508550 7.345775 14.281004 7.312125 44 H 3.271849 4.002714 3.906366 10.185758 4.141641 45 H 2.511748 4.206416 2.410155 8.523667 3.753523 46 H 5.467020 6.671541 3.399740 10.411465 6.389295 47 H 6.475719 7.799265 3.785139 11.178569 7.549053 48 H 6.041265 6.883810 4.409588 11.819535 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.530837 0.000000 13 C 3.314704 1.558767 0.000000 14 C 4.788777 2.559004 1.561395 0.000000 15 C 5.817950 3.916928 2.544660 1.530109 0.000000 16 C 5.401994 3.018681 2.526205 1.504378 2.492422 17 C 7.293584 4.983407 4.871632 3.915598 4.605466 18 C 6.320992 4.250063 4.221368 3.678614 4.513759 19 C 8.965780 8.251167 8.691151 8.910009 9.742838 20 C 6.660085 4.987142 5.152285 4.931037 5.773579 21 C 8.034557 6.368457 6.508778 6.150103 6.870781 22 C 8.629572 7.266047 7.516247 7.343599 8.089807 23 C 8.014458 7.036561 7.417430 7.538126 8.376200 24 C 6.631858 5.814417 6.259328 6.581421 7.502546 25 C 5.844913 4.650920 5.010657 5.219843 6.171139 26 C 3.328154 2.501238 1.522226 2.541670 2.960677 27 C 3.574978 3.551923 2.535329 3.642877 3.667070 28 C 4.306662 4.682387 3.808881 4.795250 4.662055 29 C 4.786225 5.039695 4.348542 5.144390 5.079820 30 C 4.600130 4.362216 3.844779 4.433066 4.594626 31 C 3.902321 3.092702 2.556554 3.125256 3.556897 32 H 3.123992 4.447131 5.121798 6.447572 7.417705 33 H 1.082488 2.868408 3.523104 4.932753 5.883394 34 H 3.860092 2.533597 1.919447 2.613851 3.318878 35 H 5.028183 2.737320 2.169290 1.096893 2.150117 36 H 8.288642 5.992059 5.946590 4.952074 5.572128 37 H 8.766506 6.889958 6.915928 6.317407 6.916600 38 H 9.712990 8.316133 8.540230 8.280651 8.963510 39 H 6.345973 5.955821 6.500135 7.054461 8.009826 40 H 4.761253 3.698772 4.137026 4.591131 5.629588 41 H 3.698879 3.791694 2.729280 3.887738 3.847969 42 H 5.624978 6.083278 5.432054 6.198209 6.049222 43 H 5.336265 5.043620 4.691471 5.102835 5.297249 44 H 2.765082 1.091884 2.193497 2.938126 4.284228 45 H 3.320374 1.090246 2.196995 2.686020 4.162676 46 H 5.866738 4.212014 2.740228 2.160586 1.093081 47 H 6.810701 4.730313 3.505345 2.179249 1.092907 48 H 5.850594 4.226240 2.826242 2.173772 1.092780 16 17 18 19 20 16 C 0.000000 17 C 2.437370 0.000000 18 C 2.230412 1.373720 0.000000 19 C 7.720274 6.614861 5.691535 0.000000 20 C 3.584973 2.539305 1.463112 4.228676 0.000000 21 C 4.722571 3.043351 2.498572 3.715952 1.402476 22 C 5.972447 4.417427 3.768039 2.451428 2.423449 23 C 6.312364 5.214215 4.266205 1.425359 2.803318 24 C 5.513198 4.937912 3.752993 2.453783 2.420758 25 C 4.129322 3.758738 2.478570 3.721291 1.403954 26 C 3.870636 6.289261 5.724008 10.087064 6.663689 27 C 4.882333 7.253630 6.560306 10.479982 7.354909 28 C 6.142850 8.551136 7.917683 11.813473 8.738151 29 C 6.594483 9.030703 8.540811 12.736582 9.478310 30 C 5.888522 8.282844 7.923381 12.424574 8.960365 31 C 4.541336 6.925243 6.556026 11.157913 7.608019 32 H 6.438779 7.612001 6.320207 6.784336 5.956561 33 H 5.779606 7.833175 6.987025 9.999777 7.483571 34 H 2.566669 4.296990 3.254269 7.045226 3.804010 35 H 2.114005 4.283576 4.273025 9.604610 5.582536 36 H 3.497513 1.080763 2.214486 6.615058 2.945261 37 H 4.835056 2.758288 2.722140 4.586599 2.159763 38 H 6.868615 5.088418 4.645783 2.669333 3.408870 39 H 6.150768 5.875135 4.624224 2.673119 3.405627 40 H 3.743472 4.027758 2.686428 4.596990 2.160564 41 H 4.897708 7.130130 6.305531 9.843330 6.950115 42 H 7.661337 10.097261 9.622451 13.764437 10.556976 43 H 6.533295 8.855956 8.609462 13.236521 9.700568 44 H 3.599686 5.557524 5.021043 9.151151 5.851860 45 H 2.570584 4.132287 3.393976 7.456908 4.098021 46 H 2.799578 4.748137 4.453820 9.308839 5.547893 47 H 2.698285 4.366145 4.587008 10.029998 5.938167 48 H 3.443796 5.643718 5.546209 10.700095 6.789358 21 22 23 24 25 21 C 0.000000 22 C 1.384011 0.000000 23 C 2.413298 1.403784 0.000000 24 C 2.785783 2.425030 1.402940 0.000000 25 C 2.418182 2.793255 2.417874 1.385297 0.000000 26 C 8.018973 9.010075 8.855060 7.647999 6.456372 27 C 8.697425 9.592105 9.329101 8.089585 7.011533 28 C 10.082870 10.976528 10.688330 9.428203 8.376569 29 C 10.834584 11.798870 11.567591 10.307149 9.192817 30 C 10.306709 11.340083 11.197728 9.972275 8.784059 31 C 8.948108 9.999110 9.901366 8.709060 7.483621 32 H 7.101195 7.211105 6.201824 4.839734 4.685121 33 H 8.873632 9.553434 9.008709 7.640421 6.778656 34 H 5.136857 5.998916 5.811878 4.671017 3.503213 35 H 6.767261 7.991612 8.225487 7.283124 5.916731 36 H 2.951408 4.268767 5.286115 5.284283 4.288993 37 H 1.086736 2.137454 3.395220 3.872349 3.405226 38 H 2.149259 1.085061 2.156324 3.406515 3.878262 39 H 3.870931 3.406604 2.155394 1.085181 2.147154 40 H 3.405202 3.881000 3.403234 2.145476 1.087851 41 H 8.257833 9.067262 8.746557 7.520610 6.528416 42 H 11.913302 12.868715 12.615433 11.342368 10.250745 43 H 11.029628 12.096299 11.994081 10.785104 9.577716 44 H 7.196675 8.129599 7.940740 6.745400 5.591555 45 H 5.444476 6.358452 6.206615 5.065363 3.862768 46 H 6.619675 7.758260 7.988542 7.124616 5.867328 47 H 6.881748 8.173848 8.635793 7.905397 6.561950 48 H 7.928724 9.129012 9.350573 8.406391 7.087550 26 27 28 29 30 26 C 0.000000 27 C 1.395611 0.000000 28 C 2.409544 1.387518 0.000000 29 C 2.826906 2.431125 1.387252 0.000000 30 C 2.445733 2.789766 2.385033 1.390941 0.000000 31 C 1.396016 2.381190 2.723805 2.394073 1.385019 32 H 5.713450 5.673195 6.609514 7.482989 7.515577 33 H 3.111881 3.377801 3.820900 4.038104 3.808759 34 H 3.184016 3.594869 4.980933 5.863883 5.624274 35 H 2.792659 4.085901 5.052696 5.106028 4.142155 36 H 7.357395 8.332004 9.624620 10.083021 9.301387 37 H 8.413589 9.153880 10.526684 11.222572 10.636325 38 H 10.038590 10.624126 12.010405 12.834038 12.363538 39 H 7.782591 8.113061 9.396554 10.309461 10.058914 40 H 5.526847 6.063083 7.407154 8.213744 7.832444 41 H 2.146960 1.082690 2.150226 3.407461 3.872333 42 H 3.910539 3.405748 2.146555 1.083901 2.165552 43 H 3.412094 3.873378 3.383508 2.165959 1.084209 44 H 2.633570 3.833403 4.733328 4.784142 3.885348 45 H 3.446647 4.510345 5.708643 6.084755 5.346104 46 H 3.228463 3.580800 4.660236 5.349853 5.120830 47 H 3.991406 4.737238 5.659342 5.971340 5.398774 48 H 2.642605 3.236675 3.970146 4.232982 3.792126 31 32 33 34 35 31 C 0.000000 32 H 6.694336 0.000000 33 H 3.339159 4.157442 0.000000 34 H 4.424464 4.320818 4.511545 0.000000 35 H 2.857988 7.032116 4.996582 3.572695 0.000000 36 H 7.948079 8.459392 8.843771 5.333796 5.239469 37 H 9.272346 8.073501 9.538040 5.687416 6.873008 38 H 11.015605 8.235880 10.634931 7.029524 8.909397 39 H 8.863190 4.143109 7.400220 4.932404 7.757709 40 H 6.564191 3.806200 5.700493 2.701994 5.287682 41 H 3.369226 5.186655 3.788071 3.152279 4.565192 42 H 3.389137 8.307809 4.803554 6.916589 6.117184 43 H 2.135201 8.361817 4.451165 6.545274 4.606826 44 H 2.689924 5.178354 2.729183 3.575022 2.697487 45 H 4.023326 4.601396 3.810908 2.572079 2.880373 46 H 4.141028 7.093606 6.061815 2.931303 3.055529 47 H 4.403647 8.336207 6.876978 4.126513 2.537417 48 H 2.986280 7.784680 5.729214 3.983012 2.460037 36 37 38 39 40 36 H 0.000000 37 H 2.339010 0.000000 38 H 4.738368 2.467420 0.000000 39 H 6.295731 4.957495 4.299826 0.000000 40 H 4.758354 4.306429 4.966027 2.473266 0.000000 41 H 8.200884 8.767128 10.089228 7.508331 5.613539 42 H 11.145025 12.300797 13.905508 11.308756 9.261586 43 H 9.832640 11.314897 13.108281 10.891548 8.640991 44 H 6.521285 7.652832 9.159490 6.881185 4.675669 45 H 5.087028 5.957376 7.389323 5.327329 3.026341 46 H 5.718631 6.726399 8.628078 7.602205 5.356296 47 H 5.208419 6.754900 8.962524 8.527680 6.170031 48 H 6.607020 7.999694 10.023643 8.835074 6.450584 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.956003 2.527299 0.000000 44 H 4.333989 5.772731 4.378560 0.000000 45 H 4.628848 7.137700 5.967464 1.771229 0.000000 46 H 3.456276 6.308173 5.952526 4.792664 4.451633 47 H 4.920703 6.892421 5.972559 5.034486 4.802657 48 H 3.643078 5.135711 4.465802 4.406543 4.697062 46 47 48 46 H 0.000000 47 H 1.774901 0.000000 48 H 1.771128 1.768686 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367728 0.0800736 0.0658191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3154.3463897117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3154.3415997313 Hartrees. 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-54107.chk" B after Tr= 0.022503 -0.005094 0.001605 Rot= 1.000000 0.000082 0.000266 -0.000507 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27606519 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000139419 -0.000133038 0.000095815 2 9 -0.000003948 -0.000020732 0.000016945 3 9 -0.000003321 -0.000004780 -0.000005714 4 8 0.000241064 -0.000105628 0.000035300 5 7 0.000112427 -0.000106169 -0.000141045 6 7 0.000031855 -0.000034373 -0.000029679 7 7 -0.000102458 -0.000021093 -0.000143157 8 7 -0.000061993 0.000080646 -0.000164400 9 7 -0.000030283 0.000058430 0.000131495 10 6 -0.000189324 0.000059456 0.000181126 11 6 0.000105513 0.000141010 0.000049010 12 6 0.000096615 -0.000044999 -0.000114109 13 6 -0.000302586 0.000217274 0.000057267 14 6 0.000177110 0.000093133 0.000082973 15 6 -0.000053031 -0.000106475 -0.000003976 16 6 0.000055992 0.000028143 -0.000100618 17 6 0.000140590 0.000007857 -0.000063323 18 6 -0.000093363 -0.000049923 0.000177611 19 6 0.000104721 -0.000145876 -0.000205009 20 6 0.000016931 -0.000061156 -0.000044545 21 6 0.000017894 -0.000018748 0.000045772 22 6 0.000005980 -0.000021803 -0.000010042 23 6 -0.000052647 0.000079433 0.000058384 24 6 -0.000049324 -0.000027911 0.000018346 25 6 -0.000027012 -0.000026543 0.000011609 26 6 0.000064565 0.000060196 -0.000019632 27 6 -0.000033781 0.000042079 -0.000006321 28 6 0.000020781 -0.000026261 0.000055673 29 6 -0.000006834 0.000037426 -0.000023700 30 6 -0.000017586 0.000004868 0.000009230 31 6 0.000024436 -0.000005259 0.000022433 32 1 -0.000003991 0.000005905 -0.000012036 33 1 -0.000008443 -0.000016145 -0.000039048 34 1 -0.000007668 0.000004933 -0.000058291 35 1 -0.000006575 -0.000059611 0.000019458 36 1 -0.000031525 0.000019384 -0.000001645 37 1 -0.000001088 0.000015194 0.000007915 38 1 0.000007671 -0.000000866 0.000007694 39 1 0.000007382 0.000034484 -0.000024888 40 1 0.000072261 0.000038860 0.000019537 41 1 0.000015228 -0.000012614 0.000038125 42 1 0.000002405 0.000001317 0.000005120 43 1 -0.000009763 0.000000701 0.000007012 44 1 -0.000095704 0.000079542 0.000041487 45 1 0.000042715 -0.000088556 -0.000005262 46 1 -0.000032929 0.000012136 -0.000003858 47 1 -0.000011175 0.000021120 0.000017287 48 1 0.000011639 -0.000004971 0.000007671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302586 RMS 0.000076395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247320 RMS 0.000059146 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities 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 DE= -7.04D-06 DEPred=-5.83D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 4.0000D-01 1.5243D-01 Trust test= 1.21D+00 RLast= 5.08D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 ITU= 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00104 0.00378 0.00433 0.00781 0.01011 Eigenvalues --- 0.01157 0.01373 0.01449 0.01596 0.01751 Eigenvalues --- 0.01829 0.01931 0.02012 0.02048 0.02094 Eigenvalues --- 0.02129 0.02139 0.02156 0.02167 0.02190 Eigenvalues --- 0.02201 0.02211 0.02226 0.02230 0.02235 Eigenvalues --- 0.02246 0.02253 0.02255 0.02296 0.02362 Eigenvalues --- 0.02462 0.02503 0.02882 0.03088 0.03437 Eigenvalues --- 0.03591 0.04203 0.04648 0.04899 0.05278 Eigenvalues --- 0.05480 0.05555 0.05680 0.05826 0.06695 Eigenvalues --- 0.07944 0.08561 0.09004 0.09538 0.12801 Eigenvalues --- 0.15266 0.15742 0.15951 0.15968 0.15990 Eigenvalues --- 0.15998 0.16002 0.16003 0.16010 0.16024 Eigenvalues --- 0.16035 0.16183 0.16233 0.17251 0.18474 Eigenvalues --- 0.19531 0.20132 0.20283 0.21750 0.22260 Eigenvalues --- 0.22460 0.23006 0.23401 0.23538 0.23601 Eigenvalues --- 0.24040 0.24265 0.24795 0.24990 0.25098 Eigenvalues --- 0.25477 0.25840 0.26032 0.26629 0.27867 Eigenvalues --- 0.28408 0.29260 0.29939 0.30118 0.31251 Eigenvalues --- 0.32372 0.33789 0.34396 0.34470 0.34524 Eigenvalues --- 0.34570 0.34727 0.35083 0.35257 0.35390 Eigenvalues --- 0.35399 0.35415 0.35498 0.35538 0.35689 Eigenvalues --- 0.35765 0.35899 0.36058 0.37156 0.38774 Eigenvalues --- 0.39755 0.41578 0.41826 0.42464 0.43422 Eigenvalues --- 0.44854 0.45236 0.45586 0.45914 0.46519 Eigenvalues --- 0.46584 0.46820 0.47039 0.47581 0.47728 Eigenvalues --- 0.48112 0.48358 0.48857 0.50449 0.52124 Eigenvalues --- 0.52582 0.53408 0.56544 0.57631 0.58246 Eigenvalues --- 0.61517 0.68677 1.22636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.15333880D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11520 0.25635 -0.19588 -0.32234 -0.09620 RFO-DIIS coefs: 0.04559 0.16033 0.10252 -0.06555 Iteration 1 RMS(Cart)= 0.00745998 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31129 0.00016 0.00097 -0.00006 0.00092 3.31221 R2 3.24397 -0.00007 -0.00025 0.00010 -0.00015 3.24382 R3 2.57155 0.00000 0.00007 -0.00009 -0.00002 2.57153 R4 2.53815 0.00001 0.00000 -0.00003 -0.00003 2.53812 R5 2.65511 0.00024 0.00121 -0.00007 0.00113 2.65624 R6 1.83668 -0.00006 -0.00026 0.00004 -0.00022 1.83646 R7 2.57025 -0.00006 0.00003 0.00003 0.00005 2.57030 R8 2.55125 0.00005 0.00028 -0.00007 0.00021 2.55146 R9 2.72605 -0.00003 -0.00022 0.00015 -0.00007 2.72598 R10 2.50684 -0.00012 -0.00013 -0.00011 -0.00024 2.50661 R11 2.56415 0.00008 0.00043 -0.00012 0.00032 2.56447 R12 2.49599 -0.00014 -0.00025 0.00003 -0.00023 2.49576 R13 2.46220 -0.00000 -0.00071 0.00027 -0.00044 2.46176 R14 2.60134 0.00024 0.00029 0.00014 0.00043 2.60177 R15 2.20833 0.00005 0.00007 -0.00002 0.00005 2.20838 R16 2.04316 -0.00001 0.00005 -0.00006 -0.00001 2.04315 R17 2.04561 0.00002 0.00009 -0.00005 0.00004 2.04565 R18 2.94564 -0.00019 -0.00119 0.00006 -0.00113 2.94451 R19 2.06336 0.00010 -0.00034 0.00060 0.00026 2.06362 R20 2.06027 0.00001 -0.00003 -0.00000 -0.00003 2.06024 R21 2.95061 0.00011 -0.00020 -0.00003 -0.00023 2.95038 R22 2.87659 -0.00005 0.00017 -0.00022 -0.00005 2.87654 R23 2.89149 0.00005 0.00069 -0.00024 0.00045 2.89194 R24 2.84286 0.00003 0.00034 -0.00038 -0.00004 2.84282 R25 2.07283 -0.00004 0.00007 -0.00016 -0.00009 2.07274 R26 2.06562 -0.00004 -0.00019 0.00006 -0.00013 2.06549 R27 2.06529 0.00000 -0.00005 0.00003 -0.00002 2.06527 R28 2.06505 -0.00001 -0.00003 0.00001 -0.00002 2.06504 R29 2.59595 -0.00010 0.00006 -0.00016 -0.00010 2.59585 R30 2.04235 0.00001 0.00013 -0.00009 0.00004 2.04238 R31 2.76488 0.00005 -0.00111 0.00070 -0.00041 2.76448 R32 2.69354 0.00001 -0.00011 0.00004 -0.00007 2.69347 R33 2.65030 0.00005 0.00020 0.00004 0.00024 2.65054 R34 2.65309 0.00002 -0.00023 0.00033 0.00010 2.65319 R35 2.61540 -0.00002 -0.00008 -0.00008 -0.00016 2.61525 R36 2.05363 -0.00000 0.00010 -0.00005 0.00004 2.05368 R37 2.65277 -0.00002 0.00038 -0.00024 0.00013 2.65290 R38 2.05047 0.00001 0.00001 0.00001 0.00002 2.05049 R39 2.65117 -0.00000 -0.00021 0.00015 -0.00006 2.65111 R40 2.61783 -0.00001 0.00002 -0.00007 -0.00005 2.61778 R41 2.05069 0.00002 -0.00013 0.00013 -0.00000 2.05069 R42 2.05574 0.00002 -0.00043 0.00047 0.00004 2.05578 R43 2.63732 -0.00006 0.00018 -0.00022 -0.00004 2.63728 R44 2.63809 -0.00006 0.00019 -0.00032 -0.00013 2.63795 R45 2.62203 -0.00005 0.00006 -0.00012 -0.00006 2.62197 R46 2.04599 0.00003 -0.00014 0.00014 -0.00000 2.04599 R47 2.62153 0.00004 -0.00017 0.00024 0.00007 2.62160 R48 2.62850 0.00004 -0.00009 0.00011 0.00002 2.62852 R49 2.04828 -0.00000 0.00004 -0.00004 0.00000 2.04828 R50 2.61731 0.00001 0.00011 -0.00007 0.00005 2.61735 R51 2.04886 0.00000 0.00001 -0.00000 0.00001 2.04886 A1 1.55808 0.00001 0.00007 -0.00026 -0.00020 1.55789 A2 1.85491 0.00001 0.00060 -0.00030 0.00030 1.85520 A3 1.91136 0.00007 0.00015 -0.00004 0.00013 1.91149 A4 2.09232 -0.00006 -0.00030 -0.00019 -0.00045 2.09187 A5 2.26817 -0.00001 0.00003 0.00057 0.00064 2.26881 A6 1.77510 -0.00007 -0.00021 0.00009 -0.00014 1.77496 A7 1.77957 -0.00001 -0.00012 0.00010 -0.00002 1.77954 A8 1.96633 -0.00001 0.00038 -0.00005 0.00033 1.96666 A9 2.02376 0.00005 0.00020 -0.00007 0.00013 2.02389 A10 2.11403 -0.00002 0.00003 0.00007 0.00010 2.11413 A11 2.14535 -0.00003 -0.00022 0.00000 -0.00022 2.14513 A12 1.93467 -0.00005 -0.00002 -0.00004 -0.00008 1.93459 A13 2.13769 0.00003 -0.00003 0.00004 0.00002 2.13771 A14 2.21073 0.00002 0.00004 0.00003 0.00007 2.21080 A15 1.93976 0.00000 0.00050 0.00003 0.00053 1.94029 A16 1.90755 -0.00003 0.00043 0.00010 0.00053 1.90808 A17 1.85855 0.00004 0.00014 -0.00053 -0.00039 1.85816 A18 1.92776 0.00002 -0.00035 0.00026 -0.00008 1.92768 A19 1.93427 -0.00004 -0.00109 0.00019 -0.00090 1.93338 A20 1.89410 0.00001 0.00040 -0.00008 0.00031 1.89442 A21 1.93010 0.00001 -0.00138 0.00084 -0.00054 1.92956 A22 1.92294 0.00004 0.00106 -0.00097 0.00009 1.92303 A23 1.85419 -0.00004 -0.00011 0.00042 0.00031 1.85450 A24 1.92335 0.00003 0.00058 -0.00021 0.00037 1.92372 A25 1.89445 -0.00011 -0.00043 -0.00049 -0.00092 1.89353 A26 1.93764 0.00007 0.00022 0.00046 0.00068 1.93831 A27 1.93368 0.00004 -0.00025 0.00063 0.00038 1.93405 A28 1.93664 0.00025 0.00058 -0.00007 0.00051 1.93716 A29 1.88686 -0.00008 0.00103 -0.00061 0.00042 1.88728 A30 1.92755 -0.00021 -0.00070 0.00008 -0.00062 1.92693 A31 1.89792 0.00003 -0.00082 0.00018 -0.00064 1.89728 A32 1.87949 -0.00003 0.00017 -0.00025 -0.00008 1.87942 A33 1.91604 0.00003 0.00019 -0.00002 0.00018 1.91622 A34 1.94208 -0.00005 0.00006 -0.00030 -0.00023 1.94185 A35 1.93458 0.00000 -0.00065 0.00036 -0.00029 1.93429 A36 1.89495 0.00001 0.00038 -0.00010 0.00027 1.89523 A37 1.88921 -0.00001 -0.00002 0.00001 -0.00001 1.88920 A38 1.88562 0.00002 0.00005 0.00005 0.00009 1.88572 A39 1.97826 -0.00005 -0.00034 0.00017 -0.00018 1.97809 A40 2.12320 -0.00011 -0.00018 0.00022 0.00005 2.12325 A41 2.18155 0.00016 0.00051 -0.00039 0.00012 2.18167 A42 1.93281 0.00007 -0.00000 0.00042 0.00042 1.93323 A43 2.10657 -0.00007 -0.00087 0.00002 -0.00084 2.10573 A44 2.24289 -0.00000 0.00076 -0.00037 0.00040 2.24330 A45 1.98919 -0.00003 -0.00010 -0.00027 -0.00038 1.98882 A46 2.07641 0.00018 -0.00098 0.00084 -0.00014 2.07627 A47 2.21691 -0.00015 0.00116 -0.00058 0.00057 2.21748 A48 2.11798 -0.00010 0.00068 -0.00072 -0.00004 2.11794 A49 2.08805 0.00014 0.00025 0.00032 0.00056 2.08861 A50 2.07705 -0.00004 -0.00090 0.00037 -0.00053 2.07652 A51 2.10922 0.00003 0.00015 0.00005 0.00020 2.10943 A52 2.09156 -0.00002 0.00082 -0.00047 0.00035 2.09192 A53 2.08222 -0.00001 -0.00099 0.00043 -0.00056 2.08166 A54 2.09293 -0.00001 0.00048 -0.00029 0.00019 2.09312 A55 2.10393 0.00001 -0.00043 0.00024 -0.00019 2.10375 A56 2.08629 0.00000 -0.00005 0.00005 -0.00000 2.08629 A57 2.09623 -0.00003 0.00017 -0.00030 -0.00013 2.09609 A58 2.10061 0.00004 0.00038 0.00004 0.00042 2.10102 A59 2.08635 -0.00001 -0.00054 0.00026 -0.00028 2.08607 A60 2.09896 0.00004 -0.00018 0.00023 0.00005 2.09901 A61 2.08585 0.00002 0.00049 -0.00004 0.00045 2.08630 A62 2.09836 -0.00005 -0.00030 -0.00019 -0.00050 2.09786 A63 2.10184 -0.00001 0.00100 -0.00063 0.00037 2.10221 A64 2.08920 0.00009 -0.00103 0.00120 0.00017 2.08937 A65 2.09195 -0.00007 0.00002 -0.00057 -0.00055 2.09140 A66 2.10491 -0.00010 -0.00005 0.00028 0.00023 2.10514 A67 2.13423 0.00005 0.00016 -0.00054 -0.00039 2.13384 A68 2.04332 0.00005 -0.00021 0.00029 0.00009 2.04341 A69 2.09336 0.00000 0.00018 -0.00021 -0.00003 2.09333 A70 2.08619 -0.00003 -0.00004 0.00000 -0.00003 2.08616 A71 2.10356 0.00003 -0.00014 0.00020 0.00006 2.10362 A72 2.07247 0.00000 0.00018 -0.00017 0.00001 2.07248 A73 2.07506 0.00001 -0.00012 0.00013 0.00000 2.07507 A74 2.13565 -0.00001 -0.00005 0.00004 -0.00001 2.13564 A75 2.06461 -0.00001 -0.00000 0.00001 0.00000 2.06461 A76 2.09622 -0.00000 -0.00007 0.00002 -0.00005 2.09617 A77 2.12236 0.00001 0.00007 -0.00003 0.00004 2.12240 A78 2.08010 -0.00001 0.00015 -0.00019 -0.00003 2.08007 A79 2.12261 0.00001 -0.00019 0.00018 -0.00001 2.12260 A80 2.08047 0.00000 0.00004 0.00000 0.00004 2.08051 A81 2.07957 -0.00002 0.00032 -0.00046 -0.00014 2.07943 A82 2.05426 0.00004 -0.00025 0.00041 0.00016 2.05441 A83 2.14933 -0.00002 -0.00007 0.00005 -0.00002 2.14931 A84 3.14102 -0.00011 0.00119 -0.00228 -0.00109 3.13993 A85 3.14431 -0.00023 -0.00074 -0.00449 -0.00522 3.13909 D1 0.00490 0.00001 -0.00063 0.00160 0.00097 0.00586 D2 3.12782 -0.00001 -0.00136 0.00157 0.00021 3.12803 D3 0.00329 -0.00002 0.00070 -0.00152 -0.00081 0.00247 D4 3.10269 -0.00000 -0.00116 0.00011 -0.00105 3.10164 D5 0.97243 0.00009 -0.00172 0.00092 -0.00080 0.97163 D6 -1.15812 0.00001 -0.00224 0.00128 -0.00096 -1.15908 D7 3.02487 -0.00007 -0.00301 0.00102 -0.00200 3.02287 D8 0.02039 0.00003 0.00067 -0.00094 -0.00027 0.02012 D9 3.01636 0.00007 0.00058 0.00128 0.00186 3.01823 D10 -0.02587 0.00001 -0.00042 0.00118 0.00075 -0.02512 D11 3.12986 -0.00003 0.00128 -0.00098 0.00029 3.13015 D12 -3.00258 -0.00003 -0.00030 -0.00124 -0.00153 -3.00412 D13 0.15315 -0.00006 0.00140 -0.00340 -0.00200 0.15115 D14 -1.53962 -0.00005 -0.00177 -0.00216 -0.00393 -1.54356 D15 2.61144 -0.00005 -0.00197 -0.00257 -0.00454 2.60690 D16 0.56865 -0.00007 -0.00273 -0.00224 -0.00497 0.56368 D17 1.42258 0.00000 -0.00188 0.00049 -0.00139 1.42119 D18 -0.70954 -0.00000 -0.00207 0.00008 -0.00199 -0.71154 D19 -2.75233 -0.00002 -0.00283 0.00041 -0.00242 -2.75475 D20 -0.00939 -0.00007 -0.00074 0.00045 -0.00029 -0.00968 D21 3.12285 0.00001 0.00033 0.00024 0.00056 3.12341 D22 -0.00532 0.00008 0.00051 0.00022 0.00073 -0.00459 D23 -3.13738 -0.00001 -0.00058 0.00044 -0.00015 -3.13752 D24 0.01844 -0.00005 -0.00003 -0.00083 -0.00086 0.01758 D25 -3.13802 -0.00001 -0.00182 0.00145 -0.00037 -3.13839 D26 -0.01175 0.00000 0.00037 -0.00122 -0.00084 -0.01260 D27 -3.13394 0.00003 0.00114 -0.00120 -0.00006 -3.13400 D28 0.01455 -0.00002 0.00019 0.00001 0.00020 0.01475 D29 -3.09036 -0.00004 -0.00171 0.00041 -0.00129 -3.09165 D30 0.70045 -0.00000 0.00803 0.00048 0.00851 0.70896 D31 2.83077 0.00007 0.00883 -0.00033 0.00850 2.83927 D32 -1.32711 0.00011 0.00918 -0.00021 0.00898 -1.31814 D33 2.82080 -0.00002 0.00869 0.00080 0.00949 2.83029 D34 -1.33207 0.00005 0.00949 -0.00001 0.00948 -1.32259 D35 0.79324 0.00009 0.00984 0.00012 0.00996 0.80319 D36 -1.36262 -0.00002 0.00824 0.00100 0.00924 -1.35338 D37 0.76770 0.00005 0.00904 0.00019 0.00923 0.77693 D38 2.89300 0.00009 0.00939 0.00031 0.00971 2.90271 D39 -1.08718 0.00003 -0.00111 -0.00043 -0.00154 -1.08872 D40 1.06059 -0.00003 -0.00177 0.00007 -0.00171 1.05889 D41 3.11795 0.00003 -0.00060 -0.00064 -0.00125 3.11670 D42 3.06146 -0.00002 -0.00047 -0.00070 -0.00116 3.06030 D43 -1.07395 -0.00009 -0.00113 -0.00019 -0.00133 -1.07527 D44 0.98340 -0.00003 0.00004 -0.00090 -0.00086 0.98254 D45 0.96198 0.00005 -0.00045 -0.00025 -0.00069 0.96128 D46 3.10975 -0.00002 -0.00111 0.00026 -0.00086 3.10889 D47 -1.11608 0.00004 0.00006 -0.00046 -0.00040 -1.11648 D48 -0.05504 0.00003 -0.00221 -0.00001 -0.00221 -0.05726 D49 3.12890 0.00005 0.00044 -0.00068 -0.00024 3.12866 D50 2.02095 -0.00004 -0.00411 0.00095 -0.00316 2.01779 D51 -1.07829 -0.00002 -0.00146 0.00028 -0.00118 -1.07947 D52 -2.14569 -0.00003 -0.00354 0.00066 -0.00288 -2.14857 D53 1.03826 -0.00001 -0.00090 -0.00001 -0.00091 1.03735 D54 0.96762 0.00010 0.00146 0.00063 0.00209 0.96971 D55 3.06578 0.00010 0.00210 0.00030 0.00240 3.06818 D56 -1.11862 0.00009 0.00177 0.00040 0.00216 -1.11645 D57 -1.18540 -0.00010 0.00138 0.00022 0.00160 -1.18380 D58 0.91276 -0.00010 0.00202 -0.00011 0.00191 0.91467 D59 3.01155 -0.00011 0.00169 -0.00001 0.00168 3.01322 D60 3.03899 0.00004 0.00207 0.00036 0.00243 3.04143 D61 -1.14603 0.00004 0.00271 0.00003 0.00274 -1.14328 D62 0.95276 0.00003 0.00238 0.00013 0.00251 0.95527 D63 2.89532 -0.00000 0.00576 0.00004 0.00580 2.90111 D64 -0.26720 -0.00003 0.00493 0.00002 0.00494 -0.26226 D65 -1.23657 0.00008 0.00535 0.00085 0.00620 -1.23037 D66 1.88409 0.00005 0.00452 0.00083 0.00535 1.88945 D67 0.83349 -0.00003 0.00407 0.00097 0.00504 0.83853 D68 -2.32903 -0.00006 0.00324 0.00094 0.00418 -2.32485 D69 -0.01054 0.00002 -0.00066 0.00120 0.00054 -0.01000 D70 3.09085 0.00006 0.00135 0.00080 0.00215 3.09300 D71 -3.10578 0.00001 0.00144 -0.00061 0.00084 -3.10494 D72 -0.00438 0.00004 0.00345 -0.00101 0.00245 -0.00194 D73 -2.86519 0.00001 -0.00316 -0.00104 -0.00420 -2.86939 D74 0.29194 0.00002 -0.00489 0.00087 -0.00402 0.28792 D75 0.31839 -0.00002 -0.00529 -0.00060 -0.00588 0.31251 D76 -2.80766 -0.00001 -0.00702 0.00132 -0.00570 -2.81337 D77 -3.12017 -0.00001 -0.00203 0.00109 -0.00094 -3.12111 D78 0.04187 -0.00001 -0.00106 0.00013 -0.00092 0.04095 D79 0.00598 -0.00002 -0.00029 -0.00081 -0.00111 0.00487 D80 -3.11516 -0.00002 0.00068 -0.00177 -0.00109 -3.11625 D81 3.12108 0.00001 0.00225 -0.00140 0.00085 3.12193 D82 0.00078 0.00001 0.00313 -0.00184 0.00129 0.00207 D83 -0.00534 0.00001 0.00054 0.00048 0.00102 -0.00432 D84 -3.12563 0.00002 0.00142 0.00004 0.00146 -3.12417 D85 -0.00294 0.00001 -0.00007 0.00043 0.00036 -0.00258 D86 -3.13576 0.00000 -0.00032 0.00012 -0.00019 -3.13596 D87 3.11831 0.00001 -0.00102 0.00137 0.00035 3.11866 D88 -0.01451 0.00000 -0.00126 0.00106 -0.00020 -0.01471 D89 -3.14097 0.00001 0.00043 -0.00016 0.00026 -3.14070 D90 -0.00079 0.00001 0.00018 0.00030 0.00048 -0.00031 D91 -0.00806 0.00001 0.00067 0.00014 0.00081 -0.00725 D92 3.13212 0.00001 0.00043 0.00060 0.00102 3.13314 D93 3.14158 -0.00001 -0.00018 -0.00017 -0.00034 3.14124 D94 -0.00581 -0.00001 0.00017 -0.00030 -0.00013 -0.00594 D95 0.00141 -0.00001 0.00007 -0.00063 -0.00056 0.00085 D96 3.13720 -0.00001 0.00042 -0.00076 -0.00035 3.13686 D97 0.00169 0.00000 -0.00043 0.00023 -0.00020 0.00150 D98 3.12196 0.00000 -0.00132 0.00070 -0.00063 3.12133 D99 -3.13406 -0.00000 -0.00079 0.00037 -0.00041 -3.13447 D100 -0.01380 -0.00000 -0.00168 0.00084 -0.00084 -0.01464 D101 -3.10223 0.00002 0.00111 0.00073 0.00185 -3.10038 D102 0.02665 0.00001 0.00129 0.00007 0.00136 0.02801 D103 -0.00085 -0.00000 -0.00139 0.00135 -0.00004 -0.00089 D104 3.12803 -0.00001 -0.00122 0.00069 -0.00053 3.12751 D105 -0.03342 -0.00002 -0.00093 -0.00079 -0.00171 -0.03513 D106 3.10036 -0.00002 -0.00157 -0.00042 -0.00198 3.09838 D107 -3.13407 0.00000 0.00164 -0.00144 0.00019 -3.13388 D108 -0.00030 0.00000 0.00099 -0.00107 -0.00007 -0.00037 D109 3.14061 0.00000 0.00082 -0.00067 0.00015 3.14076 D110 0.00147 0.00000 0.00100 -0.00073 0.00027 0.00174 D111 0.01185 0.00001 0.00064 0.00000 0.00065 0.01250 D112 -3.12729 0.00001 0.00082 -0.00006 0.00077 -3.12652 D113 -3.14002 -0.00001 0.00008 -0.00034 -0.00026 -3.14028 D114 -0.00024 -0.00000 -0.00010 0.00001 -0.00009 -0.00033 D115 -0.00088 -0.00000 -0.00010 -0.00028 -0.00038 -0.00126 D116 3.13889 -0.00000 -0.00027 0.00007 -0.00020 3.13869 D117 -0.00027 0.00000 -0.00033 0.00059 0.00026 -0.00001 D118 3.14095 0.00000 -0.00028 0.00043 0.00015 3.14110 D119 -3.14002 0.00000 -0.00016 0.00024 0.00008 -3.13994 D120 0.00120 -0.00000 -0.00011 0.00007 -0.00003 0.00117 D121 3.13475 -0.00000 -0.00076 0.00046 -0.00030 3.13445 D122 0.00087 -0.00000 -0.00013 0.00009 -0.00004 0.00083 D123 -0.00648 -0.00000 -0.00081 0.00062 -0.00019 -0.00668 D124 -3.14036 0.00000 -0.00018 0.00025 0.00007 -3.14029 Item Value Threshold Converged? Maximum Force 0.000247 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.038330 0.000006 NO RMS Displacement 0.007458 0.000004 NO Predicted change in Energy=-5.424811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.131682 7.203069 6.380897 2 9 0 -1.957223 11.070033 3.114456 3 9 0 2.018802 9.531484 -0.244380 4 8 0 0.867411 8.100849 4.170721 5 7 0 1.465664 10.546415 5.235588 6 7 0 2.293131 9.878359 6.083521 7 7 0 3.475273 11.302378 4.759998 8 7 0 -0.583203 7.484041 6.447414 9 7 0 3.966317 5.654894 12.276164 10 6 0 3.476531 10.379234 5.754691 11 6 0 2.193095 11.369531 4.450543 12 6 0 0.071868 10.182936 5.157479 13 6 0 -0.158423 9.059397 4.102723 14 6 0 -1.545766 8.380732 4.331356 15 6 0 -1.836348 7.354199 3.234198 16 6 0 -1.611535 7.732206 5.687150 17 6 0 -2.280188 6.639091 7.760556 18 6 0 -0.933113 6.875148 7.631634 19 6 0 3.133584 5.857681 11.481737 20 6 0 0.109798 6.591502 8.617510 21 6 0 -0.112005 5.701906 9.678982 22 6 0 0.873644 5.459312 10.619675 23 6 0 2.115490 6.105673 10.515546 24 6 0 2.345589 6.994141 9.454492 25 6 0 1.354553 7.233081 8.516551 26 6 0 -0.073656 9.676402 2.713762 27 6 0 0.940078 9.302323 1.830541 28 6 0 1.033269 9.909193 0.586294 29 6 0 0.147437 10.893074 0.171747 30 6 0 -0.867465 11.275818 1.042508 31 6 0 -0.958216 10.666741 2.283127 32 1 0 4.377226 10.065974 6.264192 33 1 0 1.743563 11.994779 3.689745 34 1 0 0.884951 7.784946 5.089588 35 1 0 -2.316823 9.160070 4.297067 36 1 0 -2.810949 6.206811 8.596927 37 1 0 -1.061721 5.179509 9.757649 38 1 0 0.698202 4.766085 11.435787 39 1 0 3.303900 7.497270 9.376277 40 1 0 1.533907 7.937734 7.707377 41 1 0 1.656163 8.547153 2.129134 42 1 0 0.255958 11.344646 -0.807615 43 1 0 -1.588805 12.039430 0.774029 44 1 0 -0.518737 11.067017 4.908278 45 1 0 -0.215209 9.843517 6.152962 46 1 0 -1.023772 6.624820 3.185201 47 1 0 -2.771146 6.821880 3.427091 48 1 0 -1.918774 7.840523 2.259088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196384 0.000000 3 F 8.708806 5.427493 0.000000 4 O 4.656568 4.232057 4.781792 0.000000 5 N 5.798731 4.060731 5.600544 2.733613 0.000000 6 N 6.055923 5.319863 6.343336 2.975066 1.360144 7 N 7.942513 5.681005 5.504650 4.171089 2.199135 8 N 2.564784 5.084868 7.466094 2.769126 3.878726 9 N 9.355887 12.179859 13.250841 9.015771 8.930283 10 C 7.358576 6.080603 6.231574 3.808872 2.083508 11 C 7.031282 4.370352 5.044908 3.538364 1.350175 12 C 4.543027 3.012988 5.778842 2.437553 1.442528 13 C 4.180466 2.873154 4.884719 1.405621 2.476340 14 C 2.846514 2.980350 5.913352 2.434658 3.817921 15 C 3.406236 3.719728 5.630564 2.957173 5.009898 16 C 1.752746 4.228398 7.183300 2.929270 4.194381 17 C 1.716558 6.428359 9.535525 4.993098 5.972776 18 C 2.550604 6.249061 8.820517 4.089272 4.997336 19 C 8.190372 11.094879 12.338614 7.976107 7.986273 20 C 3.985429 7.390090 9.530000 4.756684 5.377463 21 C 4.716917 8.678400 10.848001 6.087292 6.760330 22 C 6.086917 9.788887 11.658544 6.968985 7.430847 23 C 6.769964 9.798367 11.292543 6.767217 6.929676 24 C 6.284197 8.678891 10.030604 5.597146 5.584986 25 C 4.968725 7.407612 9.081729 4.458315 4.664252 26 C 5.377432 2.377096 3.626291 2.343225 3.079940 27 C 6.456922 3.628718 2.349778 2.631590 3.663107 28 C 7.631994 4.084384 1.343115 4.018175 4.712637 29 C 7.932357 3.622215 2.351403 4.930180 5.244080 30 C 7.086068 2.350083 3.609615 4.782881 4.853601 31 C 5.789015 1.360797 4.066907 3.671475 3.821871 32 H 8.037011 7.145224 6.943296 4.534660 3.125067 33 H 7.346482 3.857710 4.649830 4.020158 2.136496 34 H 4.259037 4.771886 5.726013 0.971812 2.825642 35 H 2.972573 2.275048 6.289701 3.358162 4.136421 36 H 2.450753 7.378162 10.608895 6.058796 6.958461 37 H 4.447695 8.923689 11.334456 6.593143 7.459248 38 H 6.794028 10.771982 12.683821 7.995652 8.511385 39 H 7.104616 8.924935 9.916983 5.779152 5.460925 40 H 4.905814 6.564619 8.124383 3.602604 3.594387 41 H 6.542745 4.515788 2.594992 2.233696 3.699107 42 H 8.961220 4.511786 2.590832 5.973267 6.214568 43 H 7.563586 2.559894 4.510186 5.751777 5.609312 44 H 4.891440 2.299359 5.945322 3.356121 2.077500 45 H 3.940778 3.710994 6.783373 2.852759 2.039847 46 H 3.871709 4.542715 5.428441 2.593546 5.077428 47 H 3.000043 4.336706 6.615531 3.927830 5.923967 48 H 4.343593 3.341088 4.962984 3.388944 5.256979 6 7 8 9 10 6 N 0.000000 7 N 2.275303 0.000000 8 N 3.760116 5.822225 0.000000 9 N 7.680237 9.414242 7.616971 0.000000 10 C 1.326439 1.357060 5.034228 8.067768 0.000000 11 C 2.213643 1.320701 5.176134 9.850976 2.080553 12 C 2.425764 3.604762 3.062203 9.292232 3.462215 13 C 3.256436 4.320501 2.856529 9.767766 4.205218 14 C 4.477733 5.824996 2.491643 10.046553 5.589576 15 C 5.616281 6.791870 3.451374 10.877302 6.612897 16 C 4.473197 6.283419 1.302710 8.879344 5.735829 17 C 5.849833 7.992179 2.306088 7.770341 7.152061 18 C 4.671678 6.876084 1.376795 6.860400 5.936875 19 C 6.783284 8.656977 6.465598 1.168624 7.304868 20 C 4.689507 6.956952 2.446670 5.397752 5.820441 21 C 6.012884 8.272258 3.720359 4.835315 7.082022 22 C 6.489962 8.674428 4.861038 3.513807 7.392477 23 C 5.823020 7.872807 5.072725 2.593943 6.540756 24 C 4.436768 6.471118 4.226150 3.518831 5.140662 25 C 3.714574 5.930289 2.845911 4.842176 4.693500 26 C 4.122832 4.407469 4.359615 11.132540 4.727056 27 C 4.500046 4.359949 5.190573 11.470524 4.795028 28 C 5.639832 5.032311 6.545767 12.781036 5.736096 29 C 6.370457 5.682787 7.179090 13.730961 6.520442 30 C 6.111798 5.716627 6.608433 13.459394 6.471387 31 C 5.063180 5.118081 5.254665 12.215991 5.639273 32 H 2.100308 2.145883 5.595159 7.467950 1.081191 33 H 3.242132 2.150275 5.776273 10.902356 3.142796 34 H 2.711687 4.380722 2.022303 8.104247 3.726792 35 H 4.995901 6.192913 3.230867 10.743840 6.097047 36 H 6.771197 8.955636 3.348817 7.731283 8.063487 37 H 6.843496 9.113197 4.061712 5.643587 7.978504 38 H 7.571386 9.746867 5.823499 3.489526 8.455850 39 H 4.187300 5.984835 4.867030 3.498927 4.631565 40 H 2.641847 4.876144 2.505095 5.657012 3.680719 41 H 4.220784 4.221597 4.979208 10.801120 4.451396 42 H 7.334018 6.431492 8.260987 14.741957 7.373464 43 H 6.923175 6.486608 7.345073 14.280084 7.295264 44 H 3.271193 4.003686 3.900104 10.182953 4.141453 45 H 2.509543 4.205745 2.406086 8.516063 3.751608 46 H 5.476095 6.678394 3.402116 10.415726 6.399268 47 H 6.484257 7.801876 3.787862 11.183084 7.556849 48 H 6.043113 6.880025 4.410545 11.821721 6.911846 11 12 13 14 15 11 C 0.000000 12 C 2.531279 0.000000 13 C 3.314715 1.558166 0.000000 14 C 4.788132 2.558741 1.561275 0.000000 15 C 5.817113 3.916892 2.545087 1.530347 0.000000 16 C 5.406898 3.020012 2.526535 1.504357 2.492068 17 C 7.303664 4.986683 4.872320 3.915622 4.603942 18 C 6.331824 4.251222 4.221883 3.678853 4.514727 19 C 8.983468 8.250950 8.691268 8.910109 9.744828 20 C 6.673328 4.987149 5.152257 4.930857 5.774880 21 C 8.048107 6.368472 6.509191 6.150519 6.873040 22 C 8.644641 7.265745 7.516410 7.343786 8.091966 23 C 8.031094 7.036288 7.417510 7.538228 8.378178 24 C 6.648819 5.813996 6.259136 6.581170 7.504018 25 C 5.860529 4.650838 5.010629 5.219657 6.172502 26 C 3.319828 2.499901 1.522201 2.542140 2.961514 27 C 3.564802 3.549336 2.535455 3.644561 3.670692 28 C 4.290712 4.679204 3.808878 4.797197 4.666271 29 C 4.766532 5.036618 4.348390 5.145983 5.083074 30 C 4.581541 4.360014 3.844501 4.433750 4.595796 31 C 3.888749 3.091446 2.556200 3.125107 3.556485 32 H 3.123941 4.446864 5.124183 6.454279 7.425839 33 H 1.082510 2.869073 3.522012 4.928760 5.878628 34 H 3.868962 2.532996 1.920092 2.615007 3.321669 35 H 5.024404 2.737226 2.169469 1.096846 2.149818 36 H 8.299797 5.995833 5.947353 4.951941 5.570028 37 H 8.779269 6.890636 6.917200 6.318764 6.919879 38 H 9.727992 8.315751 8.540500 8.280942 8.965954 39 H 6.363265 5.954586 6.499099 7.053438 8.010477 40 H 4.776895 3.698713 4.137105 4.591095 5.631027 41 H 3.693651 3.789017 2.729500 3.889708 3.852523 42 H 5.603690 6.079950 5.431896 6.200001 6.052905 43 H 5.316793 5.041729 4.691140 5.103185 5.297651 44 H 2.766780 1.092023 2.193008 2.933215 4.280614 45 H 3.320675 1.090232 2.195802 2.688562 4.164610 46 H 5.870401 4.213133 2.741868 2.160874 1.093011 47 H 6.809720 4.730081 3.505607 2.179283 1.092895 48 H 5.844985 4.224952 2.825506 2.173766 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.437418 0.000000 18 C 2.230655 1.373665 0.000000 19 C 7.720572 6.615642 5.691797 0.000000 20 C 3.584857 2.539423 1.462898 4.229133 0.000000 21 C 4.722862 3.042975 2.498470 3.715916 1.402605 22 C 5.972600 4.417363 3.767937 2.451362 2.423629 23 C 6.312664 5.215026 4.266499 1.425321 2.803813 24 C 5.513296 4.938957 3.753246 2.454017 2.421037 25 C 4.129445 3.759747 2.478833 3.721424 1.404006 26 C 3.871177 6.290005 5.724610 10.086942 6.663671 27 C 4.883588 7.254516 6.561456 10.479629 7.355330 28 C 6.144346 8.552344 7.918894 11.812567 8.738438 29 C 6.595812 9.032150 8.541734 12.735310 9.478178 30 C 5.889273 8.284153 7.923812 12.423450 8.959829 31 C 4.541553 6.926168 6.556168 11.157254 7.607407 32 H 6.453271 7.635692 6.344365 6.817562 5.985065 33 H 5.780643 7.838715 6.993833 10.015551 7.493161 34 H 2.567548 4.297110 3.255009 7.044875 3.804130 35 H 2.113896 4.283973 4.272570 9.603759 5.581420 36 H 3.497460 1.080783 2.214664 6.616758 2.946043 37 H 4.836064 2.757431 2.722438 4.586172 2.160114 38 H 6.868739 5.087856 4.645526 2.669228 3.408966 39 H 6.150313 5.876144 4.624185 2.673990 3.405647 40 H 3.743977 4.029470 2.687194 4.596888 2.160734 41 H 4.899130 7.130811 6.306937 9.843131 6.950888 42 H 7.662847 10.098902 9.623472 13.762837 10.556833 43 H 6.533870 8.857383 8.609674 13.235180 9.699762 44 H 3.594692 5.553802 5.015988 9.148059 5.846682 45 H 2.573779 4.137250 3.393091 7.449641 4.093315 46 H 2.798485 4.744750 4.454396 9.311531 5.549421 47 H 2.698381 4.365016 4.589051 10.033586 5.940822 48 H 3.443507 5.642713 5.546867 10.701179 6.790044 21 22 23 24 25 21 C 0.000000 22 C 1.383928 0.000000 23 C 2.413420 1.403854 0.000000 24 C 2.785684 2.424865 1.402910 0.000000 25 C 2.417961 2.792965 2.417861 1.385271 0.000000 26 C 8.019500 9.010254 8.854959 7.647530 6.456157 27 C 8.698731 9.592811 9.328959 8.088745 7.011155 28 C 10.084140 10.977050 10.687750 9.426804 8.375785 29 C 10.835269 11.798827 11.566616 10.305479 9.191759 30 C 10.306693 11.339547 11.196735 9.970856 8.783076 31 C 8.947868 9.998553 9.900693 8.708134 7.482948 32 H 7.131555 7.243386 6.234857 4.872548 4.715395 33 H 8.883374 9.565197 9.022829 7.655137 6.791403 34 H 5.137657 5.999213 5.811643 4.670249 3.502736 35 H 6.766471 7.990622 8.224610 7.282057 5.915770 36 H 2.951283 4.269249 5.287828 5.286321 4.290816 37 H 1.086760 2.137057 3.395122 3.872280 3.405269 38 H 2.149083 1.085073 2.156396 3.406412 3.877989 39 H 3.870835 3.406678 2.155642 1.085180 2.146829 40 H 3.405169 3.880721 3.403013 2.145135 1.087873 41 H 8.259665 9.068428 8.746640 7.519842 6.528159 42 H 11.914052 12.868630 12.614224 11.340383 10.249486 43 H 11.029204 12.095385 11.992849 10.783545 9.576586 44 H 7.190929 8.124354 7.936972 6.742458 5.588195 45 H 5.440258 6.352824 6.199659 5.057344 3.855527 46 H 6.622106 7.760798 7.991147 7.126921 5.869387 47 H 6.885602 8.177674 8.639349 7.908237 6.564533 48 H 7.930506 9.130563 9.351689 8.406843 7.087984 26 27 28 29 30 26 C 0.000000 27 C 1.395590 0.000000 28 C 2.409480 1.387488 0.000000 29 C 2.826837 2.431124 1.387288 0.000000 30 C 2.445681 2.789783 2.385076 1.390950 0.000000 31 C 1.395945 2.381174 2.723808 2.394080 1.385044 32 H 5.706809 5.661662 6.591294 7.462781 7.499100 33 H 3.103176 3.369206 3.805995 4.017174 3.787115 34 H 3.184507 3.595395 4.981373 5.864260 5.624590 35 H 2.793788 4.087957 5.055110 5.108243 4.143572 36 H 7.358157 8.332850 9.625792 10.084481 9.302753 37 H 8.415145 9.156628 10.529607 11.224811 10.637500 38 H 10.038959 10.625286 12.011466 12.834403 12.363179 39 H 7.781106 8.110734 9.393452 10.306217 10.056313 40 H 5.526610 6.062338 7.405883 8.212311 7.831340 41 H 2.146921 1.082690 2.150233 3.407486 3.872347 42 H 3.910470 3.405725 2.146560 1.083902 2.165587 43 H 3.412058 3.873399 3.383552 2.165967 1.084212 44 H 2.635870 3.835982 4.735908 4.786311 3.887080 45 H 3.446166 4.506762 5.705331 6.083421 5.347305 46 H 3.230654 3.586200 4.666137 5.354495 5.123217 47 H 3.991690 4.740755 5.663497 5.974111 5.398871 48 H 2.642280 3.239375 3.973939 4.236069 3.792964 31 32 33 34 35 31 C 0.000000 32 H 6.684066 0.000000 33 H 3.322931 4.157433 0.000000 34 H 4.424729 4.333447 4.518790 0.000000 35 H 2.858641 7.035661 4.989103 3.573571 0.000000 36 H 7.949067 8.485555 8.850118 5.334005 5.239722 37 H 9.273020 8.103327 9.546568 5.689343 6.872997 38 H 11.015110 8.268581 10.646499 7.030123 8.908355 39 H 8.861374 4.175565 7.416123 4.930494 7.756017 40 H 6.563585 3.833621 5.713575 2.701353 5.287007 41 H 3.369176 5.177810 3.785403 3.152779 4.567299 42 H 3.389167 8.284341 4.781411 6.916943 6.119588 43 H 2.135250 8.344456 4.428100 6.545544 4.607877 44 H 2.691613 5.177938 2.731953 3.574241 2.691308 45 H 4.025591 4.599165 3.812106 2.564922 2.885866 46 H 4.141879 7.105807 6.062109 2.935269 3.055441 47 H 4.402082 8.347006 6.870987 4.130187 2.535823 48 H 2.985090 7.786727 5.719907 3.984432 2.460286 36 37 38 39 40 36 H 0.000000 37 H 2.337183 0.000000 38 H 4.738033 2.466656 0.000000 39 H 6.297940 4.957429 4.300071 0.000000 40 H 4.760795 4.306820 4.965762 2.472268 0.000000 41 H 8.201503 8.770528 10.090984 7.505890 5.612766 42 H 11.146689 12.303251 13.905895 11.305039 9.259875 43 H 9.834166 11.315554 13.107442 10.888914 8.639824 44 H 6.517819 7.646828 9.153745 6.878856 4.673405 45 H 5.092785 5.955108 7.383960 5.317778 3.017884 46 H 5.714500 6.729594 8.630889 7.603902 5.358688 47 H 5.206448 6.759843 8.966709 8.529663 6.172477 48 H 6.605543 8.002747 10.025594 8.834508 6.450916 41 42 43 44 45 41 H 0.000000 42 H 4.290808 0.000000 43 H 4.956019 2.527344 0.000000 44 H 4.336306 5.774830 4.379800 0.000000 45 H 4.623179 7.136176 5.970069 1.771530 0.000000 46 H 3.463046 6.313243 5.954075 4.791364 4.452121 47 H 4.925680 6.895760 5.971557 5.028762 4.805567 48 H 3.646422 5.139358 4.465994 4.403246 4.698550 46 47 48 46 H 0.000000 47 H 1.775010 0.000000 48 H 1.771059 1.768729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2365332 0.0800517 0.0657744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.9425496025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.9377621090 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.009451 -0.000596 -0.001126 Rot= 1.000000 -0.000014 0.000136 -0.000195 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27607051 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026715 0.000013210 0.000044652 2 9 -0.000030976 0.000015867 -0.000025966 3 9 -0.000004528 0.000004572 -0.000000366 4 8 0.000033866 0.000082698 -0.000163260 5 7 0.000102165 -0.000109768 -0.000096629 6 7 -0.000026920 -0.000009549 -0.000036334 7 7 -0.000046699 -0.000010758 0.000006229 8 7 0.000052531 0.000020533 0.000053882 9 7 0.000011625 -0.000047585 -0.000031620 10 6 -0.000027964 0.000052709 0.000053729 11 6 0.000001983 0.000063026 0.000030707 12 6 -0.000046967 0.000042423 0.000002399 13 6 -0.000016275 0.000014500 0.000090560 14 6 0.000086806 -0.000079446 0.000004718 15 6 -0.000003965 0.000053823 0.000031764 16 6 -0.000064827 -0.000020185 -0.000124006 17 6 0.000054037 -0.000014916 0.000010483 18 6 -0.000111801 0.000005538 -0.000067704 19 6 -0.000001292 0.000083396 0.000070202 20 6 0.000077853 -0.000063126 0.000158596 21 6 -0.000003421 -0.000032203 -0.000015994 22 6 0.000060420 -0.000008727 0.000041411 23 6 -0.000046271 -0.000029893 -0.000068195 24 6 -0.000007907 -0.000034481 -0.000010988 25 6 -0.000076731 0.000064568 -0.000039763 26 6 0.000054981 -0.000028289 -0.000010808 27 6 -0.000035667 0.000008567 0.000028469 28 6 0.000014537 -0.000007721 0.000028022 29 6 -0.000001945 0.000009044 -0.000015870 30 6 -0.000016764 0.000015585 0.000022013 31 6 0.000001970 0.000003019 -0.000005644 32 1 -0.000013909 0.000010558 -0.000003203 33 1 0.000003678 -0.000023911 -0.000041438 34 1 -0.000062598 0.000048418 -0.000038254 35 1 0.000019058 -0.000012477 0.000026613 36 1 0.000016209 -0.000024252 -0.000004694 37 1 0.000007667 0.000038422 -0.000035634 38 1 0.000025839 -0.000011099 -0.000007229 39 1 0.000011264 0.000008653 0.000019711 40 1 0.000052639 -0.000029391 0.000011216 41 1 0.000013863 -0.000025633 0.000039099 42 1 -0.000001615 0.000002762 0.000007710 43 1 -0.000007862 0.000000957 0.000008488 44 1 -0.000039402 0.000033248 0.000041558 45 1 0.000023466 -0.000039642 0.000010518 46 1 0.000000725 -0.000017697 0.000000404 47 1 -0.000001629 -0.000000893 0.000008561 48 1 -0.000002530 -0.000014457 -0.000008112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163260 RMS 0.000044159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230265 RMS 0.000043512 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities 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 DE= -5.32D-06 DEPred=-5.42D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 4.0000D-01 1.0808D-01 Trust test= 9.80D-01 RLast= 3.60D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 ITU= 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00123 0.00318 0.00413 0.00765 0.01011 Eigenvalues --- 0.01104 0.01337 0.01429 0.01569 0.01731 Eigenvalues --- 0.01831 0.01941 0.02034 0.02052 0.02096 Eigenvalues --- 0.02128 0.02142 0.02156 0.02170 0.02185 Eigenvalues --- 0.02210 0.02217 0.02229 0.02231 0.02245 Eigenvalues --- 0.02249 0.02255 0.02287 0.02339 0.02402 Eigenvalues --- 0.02462 0.02501 0.02887 0.03067 0.03537 Eigenvalues --- 0.04072 0.04309 0.04756 0.04972 0.05282 Eigenvalues --- 0.05484 0.05560 0.05686 0.05819 0.06568 Eigenvalues --- 0.07997 0.08396 0.09019 0.09570 0.12821 Eigenvalues --- 0.15306 0.15803 0.15934 0.15977 0.15989 Eigenvalues --- 0.15998 0.16002 0.16003 0.16010 0.16032 Eigenvalues --- 0.16036 0.16184 0.16229 0.17475 0.18596 Eigenvalues --- 0.19403 0.19887 0.20321 0.21862 0.22268 Eigenvalues --- 0.22466 0.23019 0.23401 0.23545 0.23721 Eigenvalues --- 0.24070 0.24295 0.24793 0.25005 0.25133 Eigenvalues --- 0.25512 0.25899 0.26167 0.26718 0.27930 Eigenvalues --- 0.28371 0.29211 0.29951 0.30023 0.31564 Eigenvalues --- 0.32403 0.33817 0.34410 0.34470 0.34548 Eigenvalues --- 0.34570 0.34731 0.35108 0.35280 0.35387 Eigenvalues --- 0.35400 0.35404 0.35499 0.35542 0.35691 Eigenvalues --- 0.35866 0.35907 0.36086 0.37087 0.38742 Eigenvalues --- 0.39810 0.41588 0.41823 0.42500 0.43423 Eigenvalues --- 0.44654 0.45284 0.45579 0.46191 0.46470 Eigenvalues --- 0.46818 0.46832 0.47143 0.47609 0.47769 Eigenvalues --- 0.48225 0.48650 0.49205 0.50424 0.51966 Eigenvalues --- 0.52594 0.53558 0.56515 0.57599 0.57795 Eigenvalues --- 0.61408 0.69515 1.22662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.98314368D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92901 0.36295 -0.25766 -0.23709 0.10449 RFO-DIIS coefs: -0.00204 0.05268 0.01418 0.03004 0.00344 Iteration 1 RMS(Cart)= 0.00635322 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31221 0.00004 0.00033 -0.00009 0.00024 3.31245 R2 3.24382 -0.00002 -0.00000 -0.00004 -0.00004 3.24378 R3 2.57153 0.00001 0.00004 -0.00000 0.00003 2.57157 R4 2.53812 0.00000 -0.00001 -0.00001 -0.00002 2.53810 R5 2.65624 -0.00012 0.00064 -0.00033 0.00031 2.65655 R6 1.83646 -0.00005 -0.00012 -0.00001 -0.00013 1.83633 R7 2.57030 -0.00004 -0.00001 -0.00010 -0.00011 2.57019 R8 2.55146 0.00001 0.00011 0.00003 0.00014 2.55160 R9 2.72598 0.00000 -0.00002 -0.00002 -0.00004 2.72594 R10 2.50661 -0.00003 -0.00008 -0.00003 -0.00011 2.50649 R11 2.56447 -0.00001 0.00020 -0.00002 0.00018 2.56466 R12 2.49576 -0.00004 -0.00006 -0.00009 -0.00014 2.49562 R13 2.46176 0.00013 -0.00019 0.00021 0.00002 2.46178 R14 2.60177 0.00009 0.00012 0.00009 0.00021 2.60197 R15 2.20838 -0.00001 0.00003 -0.00002 0.00001 2.20839 R16 2.04315 -0.00001 0.00002 -0.00007 -0.00004 2.04311 R17 2.04565 0.00001 0.00003 0.00001 0.00004 2.04568 R18 2.94451 -0.00006 -0.00059 -0.00025 -0.00084 2.94367 R19 2.06362 0.00004 0.00004 0.00010 0.00013 2.06376 R20 2.06024 0.00001 -0.00001 0.00005 0.00004 2.06028 R21 2.95038 0.00001 -0.00023 0.00008 -0.00014 2.95024 R22 2.87654 -0.00006 -0.00016 0.00008 -0.00008 2.87646 R23 2.89194 -0.00004 0.00034 -0.00021 0.00013 2.89207 R24 2.84282 0.00005 -0.00005 0.00001 -0.00004 2.84279 R25 2.07274 -0.00002 -0.00007 -0.00003 -0.00010 2.07264 R26 2.06549 0.00001 -0.00011 0.00006 -0.00005 2.06544 R27 2.06527 0.00000 -0.00004 0.00002 -0.00002 2.06525 R28 2.06504 0.00000 0.00002 -0.00000 0.00001 2.06505 R29 2.59585 -0.00007 -0.00004 -0.00006 -0.00010 2.59575 R30 2.04238 -0.00000 0.00003 -0.00002 0.00001 2.04239 R31 2.76448 0.00012 -0.00036 0.00040 0.00004 2.76451 R32 2.69347 0.00002 -0.00004 0.00006 0.00002 2.69349 R33 2.65054 -0.00002 0.00007 -0.00006 0.00001 2.65055 R34 2.65319 -0.00001 -0.00001 -0.00001 -0.00001 2.65317 R35 2.61525 0.00002 -0.00004 0.00003 -0.00001 2.61524 R36 2.05368 -0.00002 0.00005 -0.00009 -0.00004 2.05364 R37 2.65290 -0.00006 0.00012 -0.00014 -0.00002 2.65288 R38 2.05049 -0.00000 0.00001 -0.00001 -0.00000 2.05049 R39 2.65111 -0.00001 -0.00004 -0.00000 -0.00004 2.65107 R40 2.61778 0.00001 -0.00002 0.00003 0.00001 2.61780 R41 2.05069 0.00001 -0.00004 0.00004 -0.00000 2.05069 R42 2.05578 -0.00002 -0.00004 -0.00002 -0.00007 2.05571 R43 2.63728 -0.00006 0.00002 -0.00008 -0.00006 2.63722 R44 2.63795 0.00003 -0.00002 0.00007 0.00005 2.63800 R45 2.62197 -0.00003 -0.00004 -0.00003 -0.00007 2.62190 R46 2.04599 0.00004 -0.00001 0.00006 0.00004 2.04603 R47 2.62160 0.00001 0.00002 0.00003 0.00004 2.62164 R48 2.62852 0.00003 -0.00002 0.00004 0.00001 2.62853 R49 2.04828 -0.00001 0.00001 -0.00002 -0.00001 2.04827 R50 2.61735 -0.00000 0.00005 -0.00002 0.00003 2.61738 R51 2.04886 -0.00000 0.00000 -0.00001 -0.00000 2.04886 A1 1.55789 0.00003 -0.00009 0.00009 -0.00000 1.55788 A2 1.85520 -0.00013 0.00030 -0.00070 -0.00040 1.85481 A3 1.91149 0.00003 -0.00010 0.00032 0.00024 1.91173 A4 2.09187 -0.00004 0.00003 -0.00022 -0.00016 2.09170 A5 2.26881 0.00002 0.00037 0.00009 0.00049 2.26930 A6 1.77496 -0.00001 0.00017 -0.00037 -0.00020 1.77476 A7 1.77954 0.00001 0.00006 -0.00008 -0.00002 1.77952 A8 1.96666 -0.00003 0.00007 -0.00008 -0.00001 1.96664 A9 2.02389 0.00000 -0.00015 0.00029 0.00014 2.02403 A10 2.11413 -0.00000 0.00021 -0.00024 -0.00003 2.11411 A11 2.14513 0.00000 -0.00006 -0.00005 -0.00011 2.14502 A12 1.93459 -0.00003 0.00002 -0.00016 -0.00015 1.93443 A13 2.13771 0.00003 -0.00005 0.00020 0.00016 2.13786 A14 2.21080 0.00000 0.00002 -0.00002 0.00000 2.21081 A15 1.94029 -0.00006 0.00079 -0.00062 0.00017 1.94046 A16 1.90808 0.00001 0.00023 0.00026 0.00050 1.90858 A17 1.85816 0.00001 -0.00036 -0.00016 -0.00052 1.85764 A18 1.92768 0.00003 -0.00001 0.00031 0.00031 1.92798 A19 1.93338 0.00001 -0.00077 0.00011 -0.00066 1.93272 A20 1.89442 -0.00001 0.00009 0.00010 0.00019 1.89461 A21 1.92956 0.00005 -0.00023 -0.00042 -0.00064 1.92891 A22 1.92303 0.00004 0.00030 -0.00009 0.00021 1.92324 A23 1.85450 -0.00013 -0.00029 -0.00028 -0.00056 1.85394 A24 1.92372 -0.00005 0.00037 -0.00015 0.00022 1.92394 A25 1.89353 0.00001 -0.00014 0.00026 0.00013 1.89366 A26 1.93831 0.00008 -0.00005 0.00067 0.00062 1.93893 A27 1.93405 -0.00001 -0.00009 0.00033 0.00024 1.93429 A28 1.93716 0.00014 0.00029 0.00026 0.00054 1.93770 A29 1.88728 -0.00005 0.00043 -0.00035 0.00008 1.88736 A30 1.92693 -0.00009 -0.00055 0.00012 -0.00043 1.92651 A31 1.89728 0.00003 -0.00027 -0.00002 -0.00029 1.89699 A32 1.87942 -0.00003 0.00022 -0.00038 -0.00016 1.87926 A33 1.91622 0.00001 0.00016 0.00003 0.00019 1.91641 A34 1.94185 -0.00002 -0.00013 -0.00019 -0.00032 1.94153 A35 1.93429 0.00003 -0.00037 0.00036 -0.00001 1.93428 A36 1.89523 -0.00000 0.00028 -0.00017 0.00010 1.89533 A37 1.88920 -0.00001 -0.00005 0.00003 -0.00003 1.88918 A38 1.88572 -0.00000 0.00013 -0.00006 0.00007 1.88579 A39 1.97809 -0.00005 -0.00002 -0.00003 -0.00005 1.97804 A40 2.12325 -0.00010 0.00026 -0.00021 0.00005 2.12331 A41 2.18167 0.00015 -0.00025 0.00025 0.00000 2.18167 A42 1.93323 0.00002 0.00010 -0.00003 0.00007 1.93330 A43 2.10573 -0.00000 -0.00030 0.00018 -0.00011 2.10562 A44 2.24330 -0.00002 0.00011 -0.00012 -0.00000 2.24329 A45 1.98882 0.00002 -0.00007 0.00007 -0.00000 1.98881 A46 2.07627 0.00013 -0.00019 0.00042 0.00023 2.07651 A47 2.21748 -0.00015 0.00030 -0.00052 -0.00021 2.21726 A48 2.11794 -0.00008 0.00013 -0.00031 -0.00018 2.11777 A49 2.08861 0.00006 0.00011 0.00015 0.00026 2.08888 A50 2.07652 0.00002 -0.00024 0.00016 -0.00009 2.07644 A51 2.10943 0.00002 0.00001 0.00005 0.00007 2.10949 A52 2.09192 -0.00006 0.00021 -0.00034 -0.00013 2.09178 A53 2.08166 0.00004 -0.00022 0.00029 0.00006 2.08173 A54 2.09312 -0.00003 0.00015 -0.00017 -0.00002 2.09310 A55 2.10375 0.00003 -0.00014 0.00018 0.00003 2.10378 A56 2.08629 0.00000 -0.00000 -0.00000 -0.00001 2.08628 A57 2.09609 -0.00003 -0.00003 -0.00011 -0.00014 2.09595 A58 2.10102 0.00000 0.00016 -0.00001 0.00015 2.10117 A59 2.08607 0.00002 -0.00013 0.00012 -0.00000 2.08606 A60 2.09901 0.00002 -0.00009 0.00009 0.00000 2.09901 A61 2.08630 -0.00003 0.00027 -0.00021 0.00006 2.08636 A62 2.09786 0.00001 -0.00019 0.00012 -0.00007 2.09780 A63 2.10221 -0.00005 0.00030 -0.00026 0.00004 2.10225 A64 2.08937 0.00007 -0.00024 0.00047 0.00022 2.08959 A65 2.09140 -0.00002 -0.00006 -0.00020 -0.00026 2.09113 A66 2.10514 -0.00023 -0.00006 -0.00039 -0.00045 2.10468 A67 2.13384 0.00020 -0.00003 0.00036 0.00033 2.13417 A68 2.04341 0.00003 0.00004 0.00003 0.00008 2.04348 A69 2.09333 0.00001 0.00002 -0.00001 0.00000 2.09334 A70 2.08616 -0.00004 -0.00004 -0.00009 -0.00013 2.08603 A71 2.10362 0.00003 0.00003 0.00010 0.00012 2.10374 A72 2.07248 0.00000 0.00004 -0.00002 0.00002 2.07250 A73 2.07507 0.00001 -0.00001 0.00001 0.00000 2.07507 A74 2.13564 -0.00001 -0.00003 0.00001 -0.00002 2.13561 A75 2.06461 0.00000 0.00001 0.00001 0.00002 2.06464 A76 2.09617 -0.00001 -0.00004 0.00000 -0.00004 2.09613 A77 2.12240 0.00000 0.00003 -0.00001 0.00002 2.12242 A78 2.08007 0.00000 0.00004 -0.00003 0.00001 2.08008 A79 2.12260 0.00000 -0.00004 0.00004 0.00000 2.12260 A80 2.08051 -0.00000 -0.00000 -0.00001 -0.00001 2.08051 A81 2.07943 0.00007 0.00009 0.00011 0.00020 2.07963 A82 2.05441 -0.00003 -0.00002 -0.00010 -0.00012 2.05430 A83 2.14931 -0.00004 -0.00008 -0.00001 -0.00009 2.14922 A84 3.13993 -0.00003 -0.00008 -0.00015 -0.00023 3.13970 A85 3.13909 0.00010 0.00189 0.00045 0.00234 3.14143 D1 0.00586 -0.00003 -0.00050 -0.00039 -0.00089 0.00498 D2 3.12803 -0.00002 -0.00058 0.00006 -0.00052 3.12750 D3 0.00247 0.00002 0.00092 -0.00007 0.00085 0.00332 D4 3.10164 0.00002 -0.00080 0.00061 -0.00018 3.10147 D5 0.97163 0.00002 0.00277 0.00057 0.00334 0.97497 D6 -1.15908 0.00002 0.00226 0.00109 0.00335 -1.15573 D7 3.02287 -0.00002 0.00232 0.00050 0.00283 3.02570 D8 0.02012 0.00003 -0.00014 0.00012 -0.00002 0.02010 D9 3.01823 0.00006 0.00234 0.00138 0.00373 3.02195 D10 -0.02512 -0.00002 -0.00004 0.00043 0.00039 -0.02473 D11 3.13015 -0.00003 0.00032 -0.00073 -0.00041 3.12974 D12 -3.00412 -0.00004 -0.00281 -0.00097 -0.00378 -3.00790 D13 0.15115 -0.00005 -0.00246 -0.00213 -0.00458 0.14657 D14 -1.54356 -0.00003 -0.00285 -0.00092 -0.00378 -1.54733 D15 2.60690 -0.00004 -0.00353 -0.00108 -0.00461 2.60229 D16 0.56368 -0.00005 -0.00357 -0.00124 -0.00480 0.55888 D17 1.42119 0.00001 0.00016 0.00065 0.00080 1.42200 D18 -0.71154 -0.00001 -0.00052 0.00049 -0.00003 -0.71157 D19 -2.75475 -0.00001 -0.00055 0.00033 -0.00023 -2.75498 D20 -0.00968 -0.00003 0.00029 -0.00064 -0.00036 -0.01004 D21 3.12341 -0.00001 0.00031 0.00005 0.00036 3.12377 D22 -0.00459 0.00002 -0.00031 0.00090 0.00059 -0.00400 D23 -3.13752 -0.00000 -0.00034 0.00019 -0.00014 -3.13767 D24 0.01758 -0.00000 0.00020 -0.00076 -0.00056 0.01702 D25 -3.13839 0.00001 -0.00018 0.00046 0.00028 -3.13811 D26 -0.01260 0.00003 -0.00007 0.00075 0.00068 -0.01192 D27 -3.13400 0.00003 0.00001 0.00028 0.00030 -3.13370 D28 0.01475 -0.00001 0.00081 -0.00081 -0.00000 0.01474 D29 -3.09165 -0.00002 -0.00031 -0.00014 -0.00044 -3.09209 D30 0.70896 -0.00005 0.00458 -0.00040 0.00418 0.71315 D31 2.83927 -0.00000 0.00506 -0.00089 0.00417 2.84344 D32 -1.31814 0.00008 0.00514 0.00001 0.00515 -1.31299 D33 2.83029 -0.00005 0.00542 -0.00028 0.00514 2.83543 D34 -1.32259 -0.00000 0.00589 -0.00077 0.00512 -1.31746 D35 0.80319 0.00008 0.00597 0.00013 0.00610 0.80930 D36 -1.35338 -0.00004 0.00503 0.00012 0.00514 -1.34824 D37 0.77693 0.00001 0.00550 -0.00037 0.00513 0.78205 D38 2.90271 0.00009 0.00558 0.00053 0.00611 2.90882 D39 -1.08872 0.00005 0.00122 -0.00039 0.00083 -1.08790 D40 1.05889 0.00004 0.00065 0.00018 0.00083 1.05971 D41 3.11670 0.00005 0.00134 -0.00035 0.00099 3.11770 D42 3.06030 -0.00000 0.00106 0.00029 0.00135 3.06165 D43 -1.07527 -0.00002 0.00049 0.00086 0.00135 -1.07393 D44 0.98254 -0.00000 0.00118 0.00033 0.00152 0.98405 D45 0.96128 -0.00004 0.00102 -0.00038 0.00064 0.96192 D46 3.10889 -0.00005 0.00045 0.00019 0.00064 3.10954 D47 -1.11648 -0.00004 0.00114 -0.00034 0.00081 -1.11567 D48 -0.05726 0.00000 -0.00107 0.00034 -0.00073 -0.05799 D49 3.12866 0.00001 0.00025 0.00030 0.00055 3.12922 D50 2.01779 -0.00001 -0.00157 -0.00016 -0.00173 2.01606 D51 -1.07947 0.00000 -0.00025 -0.00020 -0.00045 -1.07992 D52 -2.14857 -0.00001 -0.00123 0.00025 -0.00098 -2.14956 D53 1.03735 0.00000 0.00009 0.00021 0.00030 1.03765 D54 0.96971 0.00007 0.00205 0.00032 0.00238 0.97208 D55 3.06818 0.00006 0.00242 0.00000 0.00242 3.07060 D56 -1.11645 0.00005 0.00225 0.00005 0.00229 -1.11416 D57 -1.18380 -0.00005 0.00213 -0.00032 0.00182 -1.18199 D58 0.91467 -0.00006 0.00250 -0.00064 0.00186 0.91653 D59 3.01322 -0.00007 0.00233 -0.00059 0.00173 3.01496 D60 3.04143 0.00002 0.00235 0.00008 0.00243 3.04386 D61 -1.14328 0.00001 0.00272 -0.00024 0.00248 -1.14081 D62 0.95527 0.00000 0.00254 -0.00019 0.00235 0.95762 D63 2.90111 -0.00001 -0.00395 -0.00029 -0.00424 2.89687 D64 -0.26226 -0.00001 -0.00404 0.00021 -0.00383 -0.26609 D65 -1.23037 0.00002 -0.00425 0.00039 -0.00386 -1.23423 D66 1.88945 0.00002 -0.00434 0.00089 -0.00345 1.88599 D67 0.83853 -0.00001 -0.00476 0.00021 -0.00455 0.83398 D68 -2.32485 -0.00001 -0.00486 0.00072 -0.00414 -2.32898 D69 -0.01000 -0.00001 -0.00117 0.00050 -0.00067 -0.01067 D70 3.09300 0.00000 0.00004 -0.00022 -0.00018 3.09282 D71 -3.10494 -0.00001 0.00072 -0.00026 0.00046 -3.10448 D72 -0.00194 0.00000 0.00193 -0.00098 0.00095 -0.00098 D73 -2.86939 0.00001 0.00143 -0.00062 0.00081 -2.86858 D74 0.28792 0.00001 0.00132 -0.00052 0.00080 0.28872 D75 0.31251 0.00000 0.00017 0.00014 0.00030 0.31281 D76 -2.81337 0.00000 0.00006 0.00023 0.00029 -2.81308 D77 -3.12111 -0.00000 -0.00063 0.00027 -0.00036 -3.12147 D78 0.04095 -0.00001 -0.00046 0.00004 -0.00042 0.04053 D79 0.00487 0.00000 -0.00052 0.00017 -0.00034 0.00453 D80 -3.11625 -0.00000 -0.00035 -0.00005 -0.00040 -3.11665 D81 3.12193 -0.00000 0.00072 -0.00038 0.00034 3.12228 D82 0.00207 -0.00001 0.00097 -0.00077 0.00020 0.00227 D83 -0.00432 -0.00000 0.00061 -0.00028 0.00033 -0.00398 D84 -3.12417 -0.00001 0.00086 -0.00068 0.00018 -3.12399 D85 -0.00258 0.00000 0.00007 0.00009 0.00016 -0.00242 D86 -3.13596 0.00000 -0.00023 0.00034 0.00011 -3.13585 D87 3.11866 0.00001 -0.00009 0.00031 0.00021 3.11888 D88 -0.01471 0.00001 -0.00039 0.00056 0.00016 -0.01455 D89 -3.14070 -0.00001 -0.00001 0.00008 0.00007 -3.14064 D90 -0.00031 -0.00001 0.00028 -0.00024 0.00004 -0.00027 D91 -0.00725 -0.00001 0.00029 -0.00017 0.00012 -0.00713 D92 3.13314 -0.00001 0.00058 -0.00049 0.00009 3.13323 D93 3.14124 0.00000 0.00011 -0.00019 -0.00008 3.14116 D94 -0.00594 -0.00000 0.00023 -0.00040 -0.00017 -0.00611 D95 0.00085 0.00001 -0.00018 0.00013 -0.00005 0.00080 D96 3.13686 -0.00000 -0.00006 -0.00008 -0.00014 3.13672 D97 0.00150 -0.00000 -0.00027 0.00013 -0.00014 0.00136 D98 3.12133 0.00001 -0.00052 0.00053 0.00002 3.12135 D99 -3.13447 0.00000 -0.00039 0.00034 -0.00005 -3.13452 D100 -0.01464 0.00002 -0.00064 0.00075 0.00010 -0.01453 D101 -3.10038 0.00001 0.00108 0.00031 0.00139 -3.09899 D102 0.02801 0.00001 0.00089 0.00014 0.00103 0.02905 D103 -0.00089 0.00001 -0.00017 0.00036 0.00018 -0.00071 D104 3.12751 0.00000 -0.00036 0.00018 -0.00018 3.12733 D105 -0.03513 -0.00002 -0.00067 -0.00060 -0.00127 -0.03641 D106 3.09838 -0.00002 -0.00115 -0.00037 -0.00152 3.09685 D107 -3.13388 -0.00001 0.00060 -0.00062 -0.00002 -3.13390 D108 -0.00037 -0.00001 0.00013 -0.00040 -0.00027 -0.00064 D109 3.14076 -0.00000 0.00010 -0.00014 -0.00005 3.14072 D110 0.00174 -0.00000 0.00023 -0.00019 0.00004 0.00178 D111 0.01250 0.00000 0.00028 0.00004 0.00032 0.01282 D112 -3.12652 0.00000 0.00042 -0.00001 0.00040 -3.12612 D113 -3.14028 -0.00000 -0.00009 -0.00001 -0.00010 -3.14038 D114 -0.00033 -0.00000 0.00001 -0.00007 -0.00006 -0.00039 D115 -0.00126 -0.00000 -0.00022 0.00004 -0.00018 -0.00145 D116 3.13869 -0.00000 -0.00013 -0.00002 -0.00015 3.13854 D117 -0.00001 0.00000 0.00017 -0.00006 0.00010 0.00009 D118 3.14110 0.00000 0.00001 0.00007 0.00007 3.14117 D119 -3.13994 0.00000 0.00007 -0.00000 0.00007 -3.13987 D120 0.00117 0.00000 -0.00009 0.00013 0.00004 0.00121 D121 3.13445 0.00000 -0.00059 0.00048 -0.00012 3.13433 D122 0.00083 0.00000 -0.00013 0.00025 0.00013 0.00096 D123 -0.00668 0.00000 -0.00044 0.00035 -0.00009 -0.00676 D124 -3.14029 0.00000 0.00003 0.00013 0.00015 -3.14014 Item Value Threshold Converged? Maximum Force 0.000230 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.040390 0.000006 NO RMS Displacement 0.006355 0.000004 NO Predicted change in Energy=-1.769676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132846 7.210213 6.385550 2 9 0 -1.958116 11.068415 3.111261 3 9 0 2.023646 9.530416 -0.241133 4 8 0 0.868193 8.101459 4.171703 5 7 0 1.464780 10.551133 5.230236 6 7 0 2.296199 9.888501 6.078465 7 7 0 3.469875 11.317030 4.752040 8 7 0 -0.583331 7.483146 6.448763 9 7 0 3.966000 5.639798 12.273908 10 6 0 3.476585 10.395354 5.748205 11 6 0 2.187183 11.377302 4.443630 12 6 0 0.071942 10.183106 5.156879 13 6 0 -0.158498 9.059285 4.103110 14 6 0 -1.545359 8.380091 4.332578 15 6 0 -1.835395 7.351487 3.237121 16 6 0 -1.611692 7.733453 5.689226 17 6 0 -2.281438 6.644290 7.764437 18 6 0 -0.933872 6.876387 7.634017 19 6 0 3.132729 5.847097 11.481204 20 6 0 0.109025 6.590129 8.619181 21 6 0 -0.114647 5.701399 9.680992 22 6 0 0.870989 5.455806 10.620912 23 6 0 2.114707 6.098364 10.515767 24 6 0 2.346640 6.986115 9.454542 25 6 0 1.355586 7.228043 8.517377 26 6 0 -0.073358 9.675183 2.713727 27 6 0 0.941778 9.301226 1.832117 28 6 0 1.036747 9.907958 0.587978 29 6 0 0.151346 10.891654 0.172001 30 6 0 -0.865079 11.274165 1.041099 31 6 0 -0.957668 10.665144 2.281627 32 1 0 4.379327 10.087348 6.257235 33 1 0 1.733887 11.998965 3.682101 34 1 0 0.883837 7.784363 5.090122 35 1 0 -2.316971 9.158734 4.296754 36 1 0 -2.812677 6.214706 8.601899 37 1 0 -1.065977 5.182110 9.760474 38 1 0 0.694079 4.763180 11.437216 39 1 0 3.306352 7.486444 9.375556 40 1 0 1.536688 7.932161 7.708175 41 1 0 1.657713 8.546450 2.132147 42 1 0 0.261372 11.343221 -0.807188 43 1 0 -1.586189 12.037568 0.771414 44 1 0 -0.522992 11.065212 4.910684 45 1 0 -0.209789 9.841697 6.153233 46 1 0 -1.023709 6.620983 3.190843 47 1 0 -2.771180 6.820894 3.429931 48 1 0 -1.915779 7.835826 2.260844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.194871 0.000000 3 F 8.711238 5.427560 0.000000 4 O 4.658729 4.232657 4.780178 0.000000 5 N 5.799539 4.058800 5.593753 2.734467 0.000000 6 N 6.061522 5.319369 6.335599 2.977996 1.360084 7 N 7.945453 5.676007 5.496848 4.176773 2.199018 8 N 2.564861 5.087544 7.466079 2.770241 3.884856 9 N 9.355884 12.186842 13.248996 9.016757 8.943748 10 C 7.364503 6.078031 6.223449 3.814580 2.083247 11 C 7.031244 4.365103 5.038326 3.541867 1.350248 12 C 4.540748 3.014873 5.776996 2.436769 1.442506 13 C 4.180353 2.873846 4.884277 1.405785 2.476096 14 C 2.846652 2.981453 5.914378 2.434903 3.818395 15 C 3.408217 3.721082 5.633664 2.957244 5.010129 16 C 1.752871 4.229406 7.184282 2.930552 4.196983 17 C 1.716535 6.428800 9.536908 4.995124 5.976600 18 C 2.550606 6.251199 8.820928 4.090949 5.003544 19 C 8.190311 11.101117 12.337345 7.977410 7.999037 20 C 3.985391 7.393599 9.529755 4.758206 5.386332 21 C 4.716564 8.681279 10.848144 6.089214 6.769323 22 C 6.086618 9.792858 11.658262 6.970781 7.441393 23 C 6.769912 9.803877 11.291508 6.768555 6.941642 24 C 6.284401 8.685235 10.029152 5.598052 5.597480 25 C 4.969006 7.413175 9.080678 4.459293 4.675483 26 C 5.377623 2.377276 3.626234 2.342824 3.076683 27 C 6.458224 3.628850 2.349751 2.630308 3.658280 28 C 7.633818 4.084461 1.343105 4.016831 4.706107 29 C 7.933922 3.622199 2.351415 4.929166 5.237061 30 C 7.086723 2.350029 3.609641 4.782361 4.847668 31 C 5.788794 1.360815 4.066959 3.671327 3.817794 32 H 8.045316 7.143027 6.934565 4.541064 3.124805 33 H 7.343424 3.850022 4.644293 4.022399 2.136670 34 H 4.259287 4.772586 5.724521 0.971745 2.830572 35 H 2.970767 2.276192 6.290589 3.358383 4.136641 36 H 2.450662 7.378066 10.610521 6.060964 6.961993 37 H 4.446938 8.925050 11.335152 6.595300 7.466873 38 H 6.793575 10.775512 12.683774 7.997632 8.521795 39 H 7.104907 8.932330 9.914830 5.779528 5.474247 40 H 4.906637 6.571253 8.122995 3.603080 3.606156 41 H 6.544190 4.515882 2.595102 2.231848 3.695150 42 H 8.963145 4.511751 2.590808 5.972153 6.206939 43 H 7.563996 2.559780 4.510206 5.751427 5.603481 44 H 4.883399 2.301633 5.948292 3.356386 2.077891 45 H 3.939916 3.716864 6.780341 2.849023 2.039461 46 H 3.873216 4.545228 5.434118 2.594839 5.079152 47 H 3.003008 4.336364 6.618805 3.928755 5.924452 48 H 4.345785 3.342847 4.964936 3.387099 5.255317 6 7 8 9 10 6 N 0.000000 7 N 2.275437 0.000000 8 N 3.770218 5.831468 0.000000 9 N 7.695663 9.436928 7.617524 0.000000 10 C 1.326379 1.357158 5.045260 8.089477 0.000000 11 C 2.213842 1.320625 5.182736 9.868961 2.080552 12 C 2.425579 3.604945 3.064005 9.298249 3.462125 13 C 3.258091 4.322454 2.857758 9.770686 4.207759 14 C 4.481181 5.827017 2.491635 10.047338 5.593317 15 C 5.619585 6.794586 3.449586 10.874263 6.617235 16 C 4.479659 6.288296 1.302719 8.879869 5.742800 17 C 5.858513 7.999165 2.306133 7.770124 7.161739 18 C 4.682514 6.886080 1.376904 6.860502 5.949080 19 C 6.798700 8.678449 6.466160 1.168629 7.326128 20 C 4.703002 6.970918 2.446948 5.397815 5.836326 21 C 6.026790 8.287260 3.720429 4.835152 7.099083 22 C 6.504908 8.692055 4.861274 3.513594 7.411581 23 C 5.838470 7.892497 5.073219 2.593960 6.561134 24 C 4.452447 6.490917 4.226876 3.519051 5.161068 25 C 3.729757 5.947083 2.846690 4.842346 4.711561 26 C 4.120894 4.405098 4.360687 11.135431 4.725336 27 C 4.495644 4.356683 5.190837 11.470962 4.791462 28 C 5.633120 5.024441 6.546232 12.781184 5.728726 29 C 6.363412 5.671890 7.180210 13.732797 6.511342 30 C 6.106455 5.706553 6.610146 13.463336 6.463683 31 C 5.060316 5.111852 5.256449 12.220568 5.634940 32 H 2.100220 2.145888 5.607720 7.493456 1.081168 33 H 3.242347 2.150224 5.780704 10.919729 3.142825 34 H 2.720107 4.391085 2.022181 8.105903 3.738006 35 H 4.998838 6.192989 3.231755 10.746796 6.099281 36 H 6.779757 8.962454 3.348868 7.730759 8.073178 37 H 6.856496 9.126643 4.061422 5.643370 7.994441 38 H 7.586299 9.764711 5.823630 3.489123 8.475174 39 H 4.202511 6.006416 4.867829 3.499383 4.652786 40 H 2.657081 4.892166 2.506435 5.657067 3.697567 41 H 4.216893 4.221834 4.978560 10.799635 4.450013 42 H 7.325909 6.418738 8.262114 14.743418 7.362691 43 H 6.917818 6.475210 7.347160 14.285154 7.286768 44 H 3.270504 4.003945 3.898785 10.188387 4.140866 45 H 2.507540 4.204745 2.406166 8.517971 3.749658 46 H 5.480586 6.684497 3.398720 10.409707 6.406140 47 H 6.488703 7.804741 3.786635 11.180363 7.562124 48 H 6.043877 6.879688 4.408907 11.818600 6.913064 11 12 13 14 15 11 C 0.000000 12 C 2.531614 0.000000 13 C 3.315323 1.557723 0.000000 14 C 4.788263 2.558514 1.561199 0.000000 15 C 5.817558 3.916819 2.545289 1.530416 0.000000 16 C 5.409306 3.019737 2.526928 1.504339 2.491738 17 C 7.307375 4.986078 4.872822 3.915671 4.603876 18 C 6.338595 4.252325 4.222979 3.678932 4.513442 19 C 9.000259 8.256299 8.694055 8.910859 9.742194 20 C 6.683636 4.989830 5.153950 4.931118 5.772955 21 C 8.058800 6.370880 6.510767 6.150436 6.870752 22 C 8.657672 7.269216 7.518420 7.343931 8.089406 23 C 8.046321 7.041000 7.420019 7.538845 8.375698 24 C 6.664622 5.819356 6.261914 6.582198 7.501949 25 C 5.873953 4.655436 5.013148 5.220655 6.170794 26 C 3.316597 2.499618 1.522158 2.542583 2.962816 27 C 3.561056 3.548009 2.535065 3.645085 3.672630 28 C 4.283517 4.677757 3.808544 4.798299 4.669336 29 C 4.756815 5.035608 4.348241 5.147539 5.086736 30 C 4.572106 4.359824 3.844589 4.435344 4.599069 31 C 3.882204 3.091849 2.556415 3.126219 3.558609 32 H 3.123883 4.446743 5.127282 6.459174 7.431608 33 H 1.082529 2.869560 3.521375 4.926745 5.876805 34 H 3.876321 2.533297 1.919917 2.613380 3.318918 35 H 5.023048 2.737893 2.169422 1.096792 2.149623 36 H 8.303143 5.994780 5.947722 4.951979 5.570296 37 H 8.788190 6.891872 6.918220 6.318144 6.917538 38 H 9.740956 8.318972 8.542396 8.280883 8.963210 39 H 6.380847 5.960757 6.502130 7.054738 8.008505 40 H 4.790552 3.704233 4.140115 4.592854 5.630138 41 H 3.692832 3.787125 2.728794 3.889632 3.853661 42 H 5.592942 6.078803 5.431729 6.201742 6.056964 43 H 5.306548 5.041897 4.691340 5.104967 5.301053 44 H 2.767777 1.092094 2.192892 2.930753 4.279599 45 H 3.320587 1.090254 2.194949 2.689762 4.165027 46 H 5.873829 4.213605 2.743382 2.161050 1.092983 47 H 6.809831 4.729710 3.505664 2.179107 1.092886 48 H 5.843021 4.224662 2.824683 2.173825 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.437486 0.000000 18 C 2.230743 1.373613 0.000000 19 C 7.721067 6.615367 5.691883 0.000000 20 C 3.585066 2.539259 1.462918 4.229191 0.000000 21 C 4.722773 3.042566 2.498366 3.715837 1.402609 22 C 5.972680 4.416983 3.767906 2.451261 2.423675 23 C 6.313087 5.214781 4.266572 1.425332 2.803860 24 C 5.514028 4.938867 3.753413 2.454110 2.421064 25 C 4.130208 3.759738 2.479033 3.721494 1.403998 26 C 3.871741 6.290597 5.725644 10.089692 6.665225 27 C 4.884200 7.255402 6.562008 10.480274 7.355799 28 C 6.145358 8.553563 7.919623 11.812963 8.738929 29 C 6.597144 9.033473 8.542936 12.737121 9.479439 30 C 5.890599 8.285234 7.925387 12.427040 8.961942 31 C 4.542498 6.926821 6.557692 11.161413 7.609743 32 H 6.461870 7.648013 6.358922 6.842776 6.003733 33 H 5.780661 7.839697 6.998242 10.031363 7.501363 34 H 2.566940 4.297755 3.255747 7.046733 3.805363 35 H 2.113722 4.283517 4.273101 9.606377 5.582703 36 H 3.497517 1.080786 2.214616 6.616146 2.945774 37 H 4.835517 2.756715 2.722103 4.586093 2.160022 38 H 6.868661 5.087395 4.645449 2.669050 3.409010 39 H 6.151195 5.876081 4.624352 2.674202 3.405639 40 H 3.745389 4.029872 2.687718 4.596801 2.160834 41 H 4.899263 7.131466 6.306821 9.842105 6.950341 42 H 7.664345 10.100426 9.624716 13.764325 10.558008 43 H 6.535360 8.858510 8.611540 13.239702 9.702360 44 H 3.590545 5.548026 5.013145 9.152308 5.846261 45 H 2.573971 4.136559 3.392651 7.450941 4.093317 46 H 2.797361 4.743436 4.451415 9.306178 5.545349 47 H 2.698442 4.365659 4.588367 10.031322 5.939457 48 H 3.443363 5.642960 5.545778 10.698481 6.788228 21 22 23 24 25 21 C 0.000000 22 C 1.383923 0.000000 23 C 2.413390 1.403841 0.000000 24 C 2.785625 2.424832 1.402888 0.000000 25 C 2.417897 2.792940 2.417851 1.385278 0.000000 26 C 8.020938 9.012132 8.857375 7.650233 6.458540 27 C 8.699404 9.593497 9.329516 8.089174 7.011564 28 C 10.084828 10.977654 10.688124 9.427032 8.376095 29 C 10.836531 11.800257 11.568228 10.307187 9.193342 30 C 10.308570 11.341960 11.199883 9.974394 8.786193 31 C 8.949863 10.001243 9.904344 8.712314 7.486614 32 H 7.152235 7.266450 6.259041 4.896145 4.735702 33 H 8.891744 9.576253 9.036654 7.669759 6.803286 34 H 5.139241 6.000998 5.813369 4.671739 3.504014 35 H 6.767083 7.991854 8.226892 7.285075 5.918522 36 H 2.950812 4.268693 5.287300 5.285889 4.290502 37 H 1.086741 2.137077 3.395105 3.872206 3.405157 38 H 2.149097 1.085072 2.156379 3.406376 3.877964 39 H 3.870776 3.406669 2.155659 1.085180 2.146795 40 H 3.405174 3.880660 3.402865 2.144953 1.087836 41 H 8.259578 9.068083 8.745687 7.518426 6.526916 42 H 11.915262 12.869917 12.615573 11.341773 10.250830 43 H 11.031457 12.098344 11.996799 10.788004 9.580475 44 H 7.189790 8.124981 7.940025 6.746886 5.591168 45 H 5.440239 6.353289 6.200607 5.058490 3.856263 46 H 6.617708 7.755865 7.986069 7.122253 5.865282 47 H 6.883763 8.175516 8.637303 7.906663 6.563389 48 H 7.928332 9.128050 9.349189 8.404731 7.086285 26 27 28 29 30 26 C 0.000000 27 C 1.395558 0.000000 28 C 2.409424 1.387452 0.000000 29 C 2.826776 2.431096 1.387311 0.000000 30 C 2.445659 2.789791 2.385117 1.390958 0.000000 31 C 1.395971 2.381224 2.723870 2.394105 1.385059 32 H 5.705501 5.658303 6.583729 7.453375 7.491355 33 H 3.099007 3.365661 3.798935 4.006416 3.775559 34 H 3.184129 3.594277 4.980194 5.863422 5.624234 35 H 2.794010 4.088299 5.056064 5.109715 4.145157 36 H 7.358624 8.333816 9.627102 10.085755 9.303599 37 H 8.416035 9.157349 10.530421 11.225844 10.638656 38 H 10.040718 10.626060 12.012166 12.835803 12.365402 39 H 7.784150 8.110987 9.393421 10.308004 10.060360 40 H 5.529457 6.062699 7.406141 8.214115 7.835010 41 H 2.146831 1.082713 2.150293 3.407536 3.872376 42 H 3.910401 3.405676 2.146550 1.083896 2.165601 43 H 3.412051 3.873406 3.383590 2.165973 1.084211 44 H 2.638365 3.838590 4.738967 4.789569 3.890292 45 H 3.446236 4.504471 5.703534 6.083417 5.349325 46 H 3.234030 3.590680 4.671680 5.360298 5.128223 47 H 3.992263 4.742480 5.666302 5.977153 5.401052 48 H 2.642508 3.239882 3.976131 4.239617 3.796567 31 32 33 34 35 31 C 0.000000 32 H 6.680032 0.000000 33 H 3.314343 4.157397 0.000000 34 H 4.424668 4.345611 4.524155 0.000000 35 H 2.859670 7.038907 4.985394 3.572604 0.000000 36 H 7.949421 8.498219 8.850610 5.334849 5.239017 37 H 9.274079 8.123138 9.552768 5.690842 6.872464 38 H 11.017544 8.292166 10.657373 7.032010 8.909182 39 H 8.866219 4.199988 7.433097 4.931762 7.759674 40 H 6.567986 3.851059 5.725998 2.702270 5.290837 41 H 3.369188 5.176668 3.785237 3.151075 4.567113 42 H 3.389192 8.272898 4.769908 6.916010 6.121280 43 H 2.135258 8.335764 4.415483 6.545381 4.609745 44 H 2.694613 5.177080 2.734011 3.574260 2.688853 45 H 4.028240 4.596863 3.812896 2.561023 2.890185 46 H 4.145633 7.114158 6.063692 2.932482 3.055445 47 H 4.402918 8.354228 6.868161 4.128397 2.534400 48 H 2.987214 7.789021 5.715921 3.980617 2.460888 36 37 38 39 40 36 H 0.000000 37 H 2.336560 0.000000 38 H 4.737435 2.466732 0.000000 39 H 6.297490 4.957355 4.300067 0.000000 40 H 4.760816 4.306806 4.965701 2.471949 0.000000 41 H 8.202384 8.770897 10.090889 7.503905 5.611068 42 H 11.148200 12.304334 13.907179 11.306410 9.261381 43 H 9.834962 11.316851 13.110137 10.894078 8.644384 44 H 6.511154 7.643702 9.153824 6.885241 4.678060 45 H 5.091764 5.954578 7.384362 5.319194 3.018999 46 H 5.713579 6.725488 8.625828 7.599285 5.355475 47 H 5.207536 6.757892 8.964309 8.528177 6.172197 48 H 6.606166 8.000551 10.022890 8.832431 6.449978 41 42 43 44 45 41 H 0.000000 42 H 4.290850 0.000000 43 H 4.956047 2.527367 0.000000 44 H 4.338192 5.778112 4.382855 0.000000 45 H 4.618913 7.136107 5.973299 1.771726 0.000000 46 H 3.466740 6.319432 5.958977 4.791633 4.450979 47 H 4.927158 6.899348 5.973743 5.026053 4.806490 48 H 3.645736 5.143406 4.470085 4.403457 4.699426 46 47 48 46 H 0.000000 47 H 1.775044 0.000000 48 H 1.771025 1.768775 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363763 0.0799872 0.0657416 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4213061563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4165206240 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.005951 0.001994 -0.001674 Rot= 1.000000 -0.000051 -0.000060 0.000146 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06L) = -1795.27607219 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024724 -0.000024222 -0.000029435 2 9 0.000005324 -0.000025411 -0.000000959 3 9 -0.000001325 0.000006161 -0.000004595 4 8 -0.000092293 0.000026955 -0.000094005 5 7 0.000032968 -0.000026050 -0.000085322 6 7 -0.000043288 0.000077010 -0.000021114 7 7 0.000005665 -0.000025509 0.000090267 8 7 0.000079527 -0.000036678 0.000074218 9 7 -0.000027517 0.000021014 -0.000001421 10 6 0.000092360 0.000015027 -0.000038085 11 6 -0.000069686 -0.000005991 0.000045337 12 6 -0.000096338 0.000043415 0.000049068 13 6 0.000100342 -0.000089784 0.000010384 14 6 0.000029179 -0.000112862 -0.000054891 15 6 0.000009651 0.000085772 0.000041631 16 6 -0.000080705 0.000061674 -0.000025793 17 6 -0.000002088 0.000050261 0.000036879 18 6 -0.000050576 0.000008468 -0.000134838 19 6 0.000065930 -0.000033064 -0.000010644 20 6 0.000070705 -0.000034423 0.000137508 21 6 0.000003462 -0.000030125 -0.000021986 22 6 0.000040023 0.000004019 0.000043499 23 6 -0.000060530 0.000008608 -0.000019028 24 6 0.000001425 -0.000004055 -0.000009492 25 6 -0.000042529 0.000048458 -0.000047312 26 6 -0.000031637 0.000023649 0.000001860 27 6 -0.000005628 -0.000000977 0.000005635 28 6 -0.000004182 0.000007997 0.000007404 29 6 0.000003958 -0.000001697 -0.000008748 30 6 -0.000007455 0.000005950 0.000014103 31 6 -0.000004770 0.000002780 0.000007137 32 1 -0.000004064 0.000008355 0.000004153 33 1 -0.000002027 -0.000020111 -0.000020340 34 1 -0.000016739 0.000006058 0.000025479 35 1 0.000017240 0.000036090 0.000012713 36 1 0.000023504 -0.000030740 -0.000006510 37 1 0.000009486 0.000017718 -0.000034762 38 1 0.000021747 -0.000009610 -0.000007512 39 1 0.000008784 -0.000000493 0.000028034 40 1 0.000016315 -0.000030799 -0.000001105 41 1 0.000001265 -0.000000455 0.000008037 42 1 -0.000004254 0.000006833 0.000003052 43 1 -0.000008279 0.000001083 0.000007396 44 1 -0.000016755 0.000020641 0.000019790 45 1 -0.000004218 -0.000006049 0.000012729 46 1 0.000015127 -0.000019064 -0.000001668 47 1 0.000001610 -0.000016867 -0.000001994 48 1 -0.000003436 -0.000008957 -0.000004752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137508 RMS 0.000040165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104532 RMS 0.000022194 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities 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 DE= -1.68D-06 DEPred=-1.77D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 4.0000D-01 7.1202D-02 Trust test= 9.48D-01 RLast= 2.37D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 ITU= 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00152 0.00270 0.00405 0.00766 0.01017 Eigenvalues --- 0.01074 0.01296 0.01394 0.01593 0.01706 Eigenvalues --- 0.01834 0.01948 0.02040 0.02051 0.02092 Eigenvalues --- 0.02136 0.02141 0.02159 0.02175 0.02189 Eigenvalues --- 0.02210 0.02217 0.02230 0.02232 0.02245 Eigenvalues --- 0.02249 0.02255 0.02294 0.02338 0.02407 Eigenvalues --- 0.02457 0.02518 0.02974 0.03060 0.03465 Eigenvalues --- 0.04197 0.04607 0.04880 0.04946 0.05355 Eigenvalues --- 0.05497 0.05564 0.05690 0.05995 0.06893 Eigenvalues --- 0.08032 0.08346 0.09112 0.09605 0.12833 Eigenvalues --- 0.15374 0.15869 0.15958 0.15986 0.15998 Eigenvalues --- 0.15999 0.16002 0.16002 0.16013 0.16035 Eigenvalues --- 0.16073 0.16150 0.16232 0.17438 0.18487 Eigenvalues --- 0.19282 0.19925 0.20326 0.21724 0.22275 Eigenvalues --- 0.22462 0.23019 0.23410 0.23547 0.23946 Eigenvalues --- 0.24028 0.24306 0.24795 0.25015 0.25221 Eigenvalues --- 0.25548 0.25901 0.26318 0.26740 0.27908 Eigenvalues --- 0.28511 0.29767 0.29998 0.30792 0.31663 Eigenvalues --- 0.32440 0.33825 0.34415 0.34496 0.34570 Eigenvalues --- 0.34624 0.34762 0.35147 0.35278 0.35394 Eigenvalues --- 0.35400 0.35404 0.35500 0.35542 0.35692 Eigenvalues --- 0.35901 0.35950 0.36226 0.37366 0.38314 Eigenvalues --- 0.39844 0.41617 0.41819 0.42513 0.43667 Eigenvalues --- 0.44593 0.45232 0.45633 0.46253 0.46558 Eigenvalues --- 0.46844 0.47088 0.47225 0.47454 0.47749 Eigenvalues --- 0.48115 0.48370 0.48711 0.50431 0.52545 Eigenvalues --- 0.53016 0.53402 0.56532 0.57598 0.57801 Eigenvalues --- 0.61935 0.69051 1.22686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.70166402D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05343 0.13984 -0.15361 -0.06733 -0.01149 RFO-DIIS coefs: 0.03193 0.01513 -0.02568 0.00833 0.00945 Iteration 1 RMS(Cart)= 0.00186249 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31245 -0.00003 0.00020 -0.00011 0.00009 3.31254 R2 3.24378 0.00000 -0.00001 0.00000 -0.00001 3.24377 R3 2.57157 -0.00002 -0.00001 -0.00001 -0.00002 2.57155 R4 2.53810 0.00000 -0.00001 0.00001 -0.00000 2.53810 R5 2.65655 -0.00010 0.00030 -0.00027 0.00002 2.65657 R6 1.83633 0.00002 -0.00005 0.00005 -0.00000 1.83633 R7 2.57019 -0.00002 0.00001 -0.00005 -0.00004 2.57015 R8 2.55160 -0.00005 0.00004 -0.00007 -0.00003 2.55157 R9 2.72594 0.00004 0.00000 0.00008 0.00008 2.72602 R10 2.50649 0.00003 -0.00006 0.00008 0.00001 2.50651 R11 2.56466 -0.00007 0.00007 -0.00011 -0.00004 2.56462 R12 2.49562 0.00006 -0.00004 0.00009 0.00004 2.49566 R13 2.46178 0.00010 -0.00009 0.00015 0.00006 2.46184 R14 2.60197 -0.00003 0.00008 -0.00009 -0.00001 2.60197 R15 2.20839 -0.00003 0.00001 -0.00002 -0.00001 2.20838 R16 2.04311 0.00000 -0.00000 -0.00000 -0.00001 2.04310 R17 2.04568 0.00000 0.00001 0.00000 0.00001 2.04569 R18 2.94367 0.00005 -0.00030 0.00024 -0.00006 2.94361 R19 2.06376 0.00002 0.00010 -0.00004 0.00006 2.06382 R20 2.06028 0.00001 -0.00001 0.00003 0.00002 2.06030 R21 2.95024 -0.00008 -0.00007 -0.00021 -0.00027 2.94996 R22 2.87646 -0.00002 -0.00007 0.00002 -0.00005 2.87641 R23 2.89207 -0.00006 0.00012 -0.00022 -0.00010 2.89197 R24 2.84279 -0.00002 -0.00004 -0.00000 -0.00004 2.84275 R25 2.07264 0.00002 -0.00005 0.00008 0.00004 2.07267 R26 2.06544 0.00002 -0.00004 0.00007 0.00003 2.06547 R27 2.06525 0.00001 -0.00000 0.00001 0.00001 2.06526 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59575 -0.00001 -0.00004 -0.00001 -0.00005 2.59571 R30 2.04239 -0.00000 0.00001 -0.00001 -0.00000 2.04239 R31 2.76451 0.00009 -0.00008 0.00019 0.00011 2.76463 R32 2.69349 0.00002 -0.00002 0.00005 0.00003 2.69352 R33 2.65055 -0.00002 0.00005 -0.00008 -0.00003 2.65052 R34 2.65317 -0.00002 0.00004 -0.00009 -0.00005 2.65312 R35 2.61524 0.00002 -0.00003 0.00006 0.00003 2.61526 R36 2.05364 -0.00002 0.00001 -0.00005 -0.00003 2.05361 R37 2.65288 -0.00004 0.00003 -0.00006 -0.00003 2.65284 R38 2.05049 -0.00000 0.00001 -0.00001 -0.00001 2.05048 R39 2.65107 -0.00000 -0.00000 -0.00002 -0.00002 2.65105 R40 2.61780 0.00002 -0.00001 0.00005 0.00003 2.61783 R41 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R42 2.05571 -0.00002 0.00005 -0.00009 -0.00005 2.05567 R43 2.63722 -0.00001 -0.00003 0.00002 -0.00001 2.63721 R44 2.63800 -0.00003 -0.00005 0.00000 -0.00005 2.63796 R45 2.62190 0.00000 -0.00003 0.00002 -0.00001 2.62190 R46 2.04603 0.00001 0.00002 -0.00001 0.00001 2.04604 R47 2.62164 0.00000 0.00003 -0.00002 0.00001 2.62165 R48 2.62853 0.00002 0.00001 0.00002 0.00003 2.62856 R49 2.04827 0.00000 -0.00000 0.00000 -0.00000 2.04826 R50 2.61738 -0.00000 0.00001 -0.00001 0.00000 2.61738 R51 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 A1 1.55788 -0.00000 -0.00005 0.00003 -0.00002 1.55786 A2 1.85481 -0.00004 0.00008 -0.00023 -0.00015 1.85466 A3 1.91173 -0.00003 0.00002 -0.00009 -0.00007 1.91166 A4 2.09170 0.00000 -0.00013 0.00017 0.00003 2.09174 A5 2.26930 0.00003 0.00027 0.00003 0.00030 2.26960 A6 1.77476 0.00006 -0.00000 0.00015 0.00014 1.77490 A7 1.77952 0.00003 0.00002 0.00006 0.00008 1.77960 A8 1.96664 -0.00003 0.00007 -0.00012 -0.00005 1.96660 A9 2.02403 -0.00005 -0.00000 -0.00014 -0.00014 2.02389 A10 2.11411 0.00002 0.00005 0.00003 0.00008 2.11419 A11 2.14502 0.00003 -0.00005 0.00011 0.00006 2.14508 A12 1.93443 0.00000 -0.00003 0.00002 -0.00001 1.93443 A13 2.13786 -0.00000 0.00002 0.00000 0.00002 2.13789 A14 2.21081 -0.00000 0.00001 -0.00002 -0.00001 2.21080 A15 1.94046 -0.00002 0.00018 -0.00012 0.00007 1.94053 A16 1.90858 0.00001 0.00018 -0.00011 0.00007 1.90865 A17 1.85764 0.00000 -0.00021 0.00009 -0.00013 1.85752 A18 1.92798 0.00001 0.00003 0.00002 0.00004 1.92803 A19 1.93272 0.00002 -0.00025 0.00020 -0.00005 1.93267 A20 1.89461 -0.00001 0.00007 -0.00008 -0.00001 1.89460 A21 1.92891 0.00007 -0.00011 0.00037 0.00026 1.92917 A22 1.92324 -0.00003 -0.00002 -0.00005 -0.00007 1.92316 A23 1.85394 -0.00002 -0.00003 -0.00005 -0.00008 1.85385 A24 1.92394 -0.00003 0.00015 -0.00023 -0.00008 1.92386 A25 1.89366 -0.00002 -0.00022 0.00013 -0.00009 1.89357 A26 1.93893 0.00003 0.00022 -0.00015 0.00007 1.93901 A27 1.93429 0.00001 0.00008 -0.00003 0.00005 1.93434 A28 1.93770 -0.00002 0.00013 -0.00008 0.00005 1.93775 A29 1.88736 -0.00001 0.00014 -0.00027 -0.00013 1.88723 A30 1.92651 0.00002 -0.00020 0.00022 0.00002 1.92652 A31 1.89699 0.00001 -0.00017 0.00021 0.00004 1.89703 A32 1.87926 0.00000 0.00001 -0.00004 -0.00003 1.87923 A33 1.91641 0.00000 0.00006 -0.00002 0.00004 1.91646 A34 1.94153 0.00001 -0.00009 0.00005 -0.00003 1.94149 A35 1.93428 0.00001 -0.00008 0.00013 0.00005 1.93432 A36 1.89533 -0.00001 0.00009 -0.00012 -0.00004 1.89529 A37 1.88918 -0.00000 -0.00001 -0.00000 -0.00002 1.88916 A38 1.88579 -0.00001 0.00004 -0.00004 -0.00000 1.88579 A39 1.97804 0.00000 -0.00004 0.00003 -0.00000 1.97804 A40 2.12331 -0.00002 0.00008 -0.00015 -0.00007 2.12324 A41 2.18167 0.00001 -0.00006 0.00011 0.00006 2.18173 A42 1.93330 0.00001 0.00010 -0.00008 0.00002 1.93333 A43 2.10562 0.00001 -0.00017 0.00021 0.00004 2.10566 A44 2.24329 -0.00002 0.00005 -0.00010 -0.00005 2.24325 A45 1.98881 0.00002 -0.00008 0.00013 0.00005 1.98886 A46 2.07651 0.00004 -0.00003 0.00007 0.00004 2.07655 A47 2.21726 -0.00006 0.00011 -0.00021 -0.00010 2.21716 A48 2.11777 -0.00002 -0.00003 -0.00002 -0.00005 2.11771 A49 2.08888 -0.00001 0.00011 -0.00013 -0.00003 2.08885 A50 2.07644 0.00003 -0.00007 0.00016 0.00008 2.07652 A51 2.10949 0.00000 0.00003 -0.00002 0.00001 2.10950 A52 2.09178 -0.00004 0.00004 -0.00022 -0.00018 2.09160 A53 2.08173 0.00004 -0.00007 0.00025 0.00018 2.08190 A54 2.09310 -0.00003 0.00002 -0.00011 -0.00008 2.09301 A55 2.10378 0.00002 -0.00003 0.00011 0.00008 2.10386 A56 2.08628 0.00000 0.00001 -0.00001 -0.00000 2.08628 A57 2.09595 -0.00001 -0.00005 -0.00002 -0.00007 2.09588 A58 2.10117 -0.00002 0.00009 -0.00008 0.00001 2.10118 A59 2.08606 0.00003 -0.00004 0.00010 0.00006 2.08613 A60 2.09901 0.00001 0.00002 0.00001 0.00002 2.09904 A61 2.08636 -0.00003 0.00011 -0.00021 -0.00010 2.08626 A62 2.09780 0.00003 -0.00013 0.00021 0.00008 2.09788 A63 2.10225 -0.00004 0.00004 -0.00014 -0.00010 2.10216 A64 2.08959 0.00003 0.00011 0.00003 0.00013 2.08973 A65 2.09113 0.00001 -0.00015 0.00012 -0.00003 2.09110 A66 2.10468 -0.00002 -0.00001 -0.00007 -0.00009 2.10460 A67 2.13417 0.00001 -0.00006 0.00007 0.00001 2.13418 A68 2.04348 0.00002 0.00005 0.00000 0.00006 2.04354 A69 2.09334 -0.00000 -0.00001 -0.00001 -0.00003 2.09331 A70 2.08603 -0.00000 -0.00003 -0.00001 -0.00003 2.08599 A71 2.10374 0.00001 0.00004 0.00002 0.00006 2.10380 A72 2.07250 0.00000 -0.00000 0.00002 0.00002 2.07251 A73 2.07507 -0.00000 0.00001 -0.00002 -0.00001 2.07506 A74 2.13561 -0.00000 -0.00001 0.00000 -0.00001 2.13561 A75 2.06464 -0.00000 0.00000 0.00001 0.00001 2.06465 A76 2.09613 0.00000 -0.00002 -0.00000 -0.00002 2.09611 A77 2.12242 0.00000 0.00001 -0.00000 0.00001 2.12242 A78 2.08008 -0.00000 -0.00001 -0.00000 -0.00001 2.08006 A79 2.12260 0.00001 0.00000 0.00001 0.00002 2.12262 A80 2.08051 -0.00000 0.00001 -0.00001 -0.00001 2.08050 A81 2.07963 -0.00002 -0.00002 -0.00002 -0.00004 2.07959 A82 2.05430 0.00002 0.00004 0.00002 0.00006 2.05436 A83 2.14922 -0.00000 -0.00002 0.00000 -0.00002 2.14920 A84 3.13970 -0.00002 -0.00056 0.00010 -0.00045 3.13924 A85 3.14143 -0.00005 -0.00059 -0.00027 -0.00086 3.14057 D1 0.00498 0.00001 0.00019 0.00022 0.00041 0.00539 D2 3.12750 -0.00000 -0.00008 -0.00005 -0.00013 3.12737 D3 0.00332 -0.00001 -0.00009 -0.00032 -0.00040 0.00292 D4 3.10147 0.00001 -0.00048 0.00047 -0.00002 3.10145 D5 0.97497 -0.00001 0.00042 0.00021 0.00063 0.97560 D6 -1.15573 0.00001 0.00031 0.00029 0.00060 -1.15513 D7 3.02570 -0.00000 0.00008 0.00052 0.00060 3.02630 D8 0.02010 -0.00001 -0.00007 -0.00034 -0.00040 0.01970 D9 3.02195 0.00001 0.00098 0.00040 0.00138 3.02333 D10 -0.02473 -0.00000 0.00016 -0.00005 0.00011 -0.02462 D11 3.12974 -0.00001 -0.00003 -0.00022 -0.00024 3.12949 D12 -3.00790 -0.00002 -0.00098 -0.00090 -0.00188 -3.00978 D13 0.14657 -0.00003 -0.00118 -0.00106 -0.00224 0.14433 D14 -1.54733 -0.00003 -0.00128 -0.00110 -0.00238 -1.54971 D15 2.60229 -0.00003 -0.00156 -0.00097 -0.00252 2.59977 D16 0.55888 -0.00002 -0.00161 -0.00086 -0.00247 0.55640 D17 1.42200 -0.00001 -0.00001 -0.00020 -0.00021 1.42178 D18 -0.71157 -0.00001 -0.00029 -0.00007 -0.00036 -0.71193 D19 -2.75498 -0.00000 -0.00035 0.00003 -0.00031 -2.75529 D20 -0.01004 0.00001 -0.00005 0.00064 0.00059 -0.00945 D21 3.12377 -0.00000 0.00014 -0.00004 0.00011 3.12388 D22 -0.00400 -0.00001 0.00014 -0.00068 -0.00054 -0.00454 D23 -3.13767 0.00000 -0.00005 0.00001 -0.00004 -3.13770 D24 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-0.00001 -0.00041 -0.00042 3.06123 D43 -1.07393 -0.00001 -0.00012 -0.00020 -0.00032 -1.07425 D44 0.98405 -0.00003 0.00006 -0.00047 -0.00041 0.98364 D45 0.96192 -0.00000 0.00002 -0.00032 -0.00030 0.96163 D46 3.10954 0.00001 -0.00009 -0.00012 -0.00020 3.10933 D47 -1.11567 -0.00001 0.00009 -0.00038 -0.00029 -1.11596 D48 -0.05799 -0.00003 -0.00094 -0.00004 -0.00098 -0.05897 D49 3.12922 -0.00003 -0.00045 -0.00001 -0.00045 3.12876 D50 2.01606 0.00003 -0.00120 0.00043 -0.00077 2.01529 D51 -1.07992 0.00003 -0.00071 0.00046 -0.00024 -1.08016 D52 -2.14956 -0.00000 -0.00102 0.00014 -0.00088 -2.15044 D53 1.03765 -0.00000 -0.00052 0.00017 -0.00036 1.03729 D54 0.97208 0.00000 0.00077 -0.00037 0.00039 0.97248 D55 3.07060 -0.00000 0.00086 -0.00051 0.00035 3.07095 D56 -1.11416 -0.00000 0.00079 -0.00043 0.00036 -1.11380 D57 -1.18199 0.00001 0.00068 -0.00040 0.00029 -1.18170 D58 0.91653 0.00000 0.00078 -0.00053 0.00024 0.91678 D59 3.01496 0.00001 0.00071 -0.00046 0.00025 3.01521 D60 3.04386 -0.00001 0.00088 -0.00060 0.00029 3.04415 D61 -1.14081 -0.00001 0.00098 -0.00073 0.00025 -1.14056 D62 0.95762 -0.00001 0.00091 -0.00066 0.00025 0.95787 D63 2.89687 0.00000 0.00081 0.00007 0.00088 2.89776 D64 -0.26609 -0.00001 0.00050 -0.00023 0.00028 -0.26582 D65 -1.23423 0.00001 0.00086 0.00013 0.00099 -1.23323 D66 1.88599 -0.00000 0.00056 -0.00017 0.00038 1.88638 D67 0.83398 0.00003 0.00056 0.00048 0.00103 0.83501 D68 -2.32898 0.00002 0.00025 0.00018 0.00043 -2.32856 D69 -0.01067 0.00001 -0.00003 0.00036 0.00033 -0.01034 D70 3.09282 0.00001 0.00018 0.00000 0.00019 3.09301 D71 -3.10448 -0.00001 0.00041 -0.00051 -0.00010 -3.10458 D72 -0.00098 -0.00002 0.00063 -0.00086 -0.00024 -0.00122 D73 -2.86858 0.00001 0.00089 0.00004 0.00093 -2.86765 D74 0.28872 0.00001 0.00107 -0.00028 0.00079 0.28951 D75 0.31281 0.00002 0.00067 0.00041 0.00108 0.31389 D76 -2.81308 0.00001 0.00085 0.00009 0.00094 -2.81214 D77 -3.12147 0.00000 -0.00012 0.00017 0.00006 -3.12142 D78 0.04053 0.00000 -0.00002 0.00004 0.00003 0.04056 D79 0.00453 0.00001 -0.00030 0.00049 0.00019 0.00472 D80 -3.11665 0.00000 -0.00020 0.00036 0.00017 -3.11649 D81 3.12228 -0.00001 0.00009 -0.00016 -0.00007 3.12220 D82 0.00227 -0.00001 0.00035 -0.00062 -0.00027 0.00200 D83 -0.00398 -0.00001 0.00027 -0.00048 -0.00021 -0.00419 D84 -3.12399 -0.00001 0.00052 -0.00093 -0.00041 -3.12440 D85 -0.00242 -0.00000 0.00010 -0.00015 -0.00006 -0.00248 D86 -3.13585 0.00000 -0.00001 0.00011 0.00011 -3.13574 D87 3.11888 0.00000 -0.00000 -0.00003 -0.00003 3.11885 D88 -0.01455 0.00001 -0.00010 0.00024 0.00013 -0.01442 D89 -3.14064 0.00000 0.00003 0.00002 0.00005 -3.14059 D90 -0.00027 -0.00000 0.00013 -0.00020 -0.00007 -0.00034 D91 -0.00713 -0.00000 0.00013 -0.00024 -0.00011 -0.00724 D92 3.13323 -0.00001 0.00023 -0.00046 -0.00023 3.13300 D93 3.14116 -0.00000 -0.00005 -0.00001 -0.00006 3.14109 D94 -0.00611 -0.00000 -0.00005 -0.00007 -0.00012 -0.00622 D95 0.00080 0.00000 -0.00016 0.00021 0.00005 0.00085 D96 3.13672 -0.00000 -0.00015 0.00015 0.00000 3.13672 D97 0.00136 0.00000 -0.00004 0.00013 0.00009 0.00145 D98 3.12135 0.00001 -0.00030 0.00059 0.00029 3.12164 D99 -3.13452 0.00001 -0.00005 0.00019 0.00014 -3.13438 D100 -0.01453 0.00001 -0.00030 0.00064 0.00034 -0.01419 D101 -3.09899 0.00001 0.00057 0.00009 0.00065 -3.09834 D102 0.02905 0.00000 0.00039 0.00010 0.00049 0.02954 D103 -0.00071 0.00000 0.00010 0.00006 0.00015 -0.00055 D104 3.12733 0.00000 -0.00009 0.00007 -0.00001 3.12732 D105 -0.03641 -0.00001 -0.00053 -0.00018 -0.00071 -0.03712 D106 3.09685 -0.00001 -0.00059 -0.00019 -0.00077 3.09608 D107 -3.13390 -0.00001 -0.00005 -0.00015 -0.00020 -3.13410 D108 -0.00064 -0.00000 -0.00011 -0.00015 -0.00026 -0.00090 D109 3.14072 0.00000 -0.00001 0.00000 -0.00001 3.14071 D110 0.00178 0.00000 0.00002 0.00002 0.00004 0.00182 D111 0.01282 0.00000 0.00017 -0.00001 0.00016 0.01298 D112 -3.12612 0.00000 0.00020 0.00000 0.00021 -3.12591 D113 -3.14038 -0.00000 -0.00010 0.00001 -0.00009 -3.14047 D114 -0.00039 -0.00000 -0.00002 -0.00005 -0.00007 -0.00046 D115 -0.00145 -0.00000 -0.00013 -0.00001 -0.00014 -0.00158 D116 3.13854 -0.00000 -0.00005 -0.00007 -0.00012 3.13842 D117 0.00009 0.00000 0.00012 -0.00008 0.00003 0.00012 D118 3.14117 0.00000 0.00008 -0.00000 0.00008 3.14125 D119 -3.13987 -0.00000 0.00004 -0.00002 0.00001 -3.13986 D120 0.00121 0.00000 -0.00000 0.00006 0.00006 0.00127 D121 3.13433 0.00000 -0.00005 0.00016 0.00011 3.13444 D122 0.00096 0.00000 0.00000 0.00017 0.00017 0.00113 D123 -0.00676 0.00000 -0.00002 0.00008 0.00007 -0.00670 D124 -3.14014 0.00000 0.00004 0.00009 0.00013 -3.14001 Item Value Threshold Converged? Maximum Force 0.000105 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.012599 0.000006 NO RMS Displacement 0.001863 0.000004 NO Predicted change in Energy=-3.999952D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132984 7.210362 6.386097 2 9 0 -1.958122 11.067538 3.110950 3 9 0 2.024747 9.529865 -0.240294 4 8 0 0.867629 8.100291 4.171669 5 7 0 1.465380 10.551913 5.228028 6 7 0 2.298025 9.891826 6.077004 7 7 0 3.469137 11.320727 4.748906 8 7 0 -0.583386 7.483146 6.449300 9 7 0 3.964694 5.638078 12.275136 10 6 0 3.477621 10.399974 5.745885 11 6 0 2.186310 11.378442 4.440476 12 6 0 0.072695 10.182736 5.156719 13 6 0 -0.158477 9.058778 4.103305 14 6 0 -1.545521 8.380460 4.333268 15 6 0 -1.836677 7.352135 3.237920 16 6 0 -1.611798 7.733854 5.689910 17 6 0 -2.281578 6.644419 7.764970 18 6 0 -0.933995 6.876215 7.634442 19 6 0 3.132139 5.845434 11.481701 20 6 0 0.108875 6.589580 8.619613 21 6 0 -0.114674 5.699835 9.680578 22 6 0 0.870818 5.453882 10.620576 23 6 0 2.114237 6.097105 10.516216 24 6 0 2.346085 6.985760 9.455745 25 6 0 1.355184 7.228033 8.518482 26 6 0 -0.073285 9.674394 2.713830 27 6 0 0.942096 9.300404 1.832524 28 6 0 1.037635 9.907403 0.588564 29 6 0 0.152609 10.891419 0.172525 30 6 0 -0.864129 11.273867 1.041308 31 6 0 -0.957351 10.664487 2.281614 32 1 0 4.380937 10.094015 6.255124 33 1 0 1.731961 11.998241 3.678049 34 1 0 0.882884 7.782962 5.090014 35 1 0 -2.316594 9.159680 4.297792 36 1 0 -2.812768 6.214703 8.602394 37 1 0 -1.065839 5.180150 9.759190 38 1 0 0.694116 4.760405 11.436199 39 1 0 3.305632 7.486523 9.377517 40 1 0 1.536362 7.932641 7.709756 41 1 0 1.657830 8.545509 2.132754 42 1 0 0.263153 11.343258 -0.806479 43 1 0 -1.585012 12.037452 0.771541 44 1 0 -0.523418 11.064376 4.911568 45 1 0 -0.207129 9.840996 6.153506 46 1 0 -1.025674 6.620861 3.191474 47 1 0 -2.772897 6.822384 3.430962 48 1 0 -1.916841 7.836489 2.261633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.194680 0.000000 3 F 8.711564 5.427571 0.000000 4 O 4.658388 4.232558 4.779960 0.000000 5 N 5.801038 4.058110 5.591066 2.735626 0.000000 6 N 6.064788 5.319263 6.333557 2.980928 1.360064 7 N 7.947547 5.674694 5.494139 4.179983 2.199017 8 N 2.564929 5.087469 7.466061 2.770183 3.886679 9 N 9.355741 12.187743 13.249353 9.017787 8.947294 10 C 7.367741 6.077485 6.221114 3.818213 2.083357 11 C 7.032299 4.363555 5.035170 3.543649 1.350232 12 C 4.541229 3.015337 5.776200 2.436969 1.442550 13 C 4.180368 2.873779 4.884183 1.405797 2.476160 14 C 2.846626 2.980719 5.914847 2.434729 3.818551 15 C 3.407570 3.719555 5.634810 2.957178 5.010259 16 C 1.752920 4.228998 7.184528 2.930340 4.198073 17 C 1.716529 6.428724 9.537006 4.994885 5.978651 18 C 2.550602 6.251240 8.820855 4.090845 5.005855 19 C 8.190236 11.101828 12.337200 7.978029 8.002341 20 C 3.985425 7.393913 9.529627 4.758379 5.389159 21 C 4.716513 8.681621 10.847578 6.088940 6.772328 22 C 6.086580 9.793391 11.657774 6.970789 7.444663 23 C 6.769826 9.804451 11.291339 6.769052 6.944873 24 C 6.284376 8.685823 10.029401 5.599060 5.600596 25 C 4.969007 7.413581 9.080908 4.460194 4.678398 26 C 5.377617 2.377218 3.626220 2.342736 3.075504 27 C 6.458296 3.628829 2.349757 2.630098 3.656439 28 C 7.634101 4.084472 1.343104 4.016615 4.703508 29 C 7.934342 3.622230 2.351414 4.928975 5.234190 30 C 7.087069 2.350066 3.609661 4.782230 4.845250 31 C 5.788881 1.360806 4.066976 3.671234 3.816236 32 H 8.049324 7.142636 6.932557 4.545223 3.124911 33 H 7.343365 3.847665 4.640260 4.023027 2.136672 34 H 4.258509 4.772468 5.724308 0.971745 2.832921 35 H 2.971086 2.275306 6.291145 3.358198 4.136059 36 H 2.450683 7.378101 10.610607 6.060701 6.964215 37 H 4.446640 8.925055 11.334083 6.594386 7.469561 38 H 6.793564 10.776088 12.683013 7.997397 8.525128 39 H 7.104973 8.933120 9.915553 5.781127 5.477354 40 H 4.906786 6.571758 8.123603 3.604631 3.608960 41 H 6.544116 4.515817 2.595176 2.231549 3.693700 42 H 8.963690 4.511800 2.590787 5.971950 6.203778 43 H 7.564408 2.559840 4.510229 5.751309 5.601071 44 H 4.882366 2.302305 5.948912 3.356824 2.078000 45 H 3.941442 3.718538 6.779288 2.848305 2.039411 46 H 3.872194 4.544104 5.435477 2.595013 5.079968 47 H 3.002168 4.334466 6.620118 3.928756 5.924679 48 H 4.345371 3.341066 4.966214 3.386902 5.254755 6 7 8 9 10 6 N 0.000000 7 N 2.275326 0.000000 8 N 3.773972 5.834493 0.000000 9 N 7.699934 9.443633 7.617721 0.000000 10 C 1.326387 1.357138 5.049203 8.095925 0.000000 11 C 2.213760 1.320647 5.184584 9.874022 2.080619 12 C 2.425623 3.605157 3.064146 9.299109 3.462345 13 C 3.259426 4.323518 2.857771 9.771415 4.209286 14 C 4.483044 5.827926 2.491679 10.047706 5.595166 15 C 5.621939 6.795916 3.449763 10.874979 6.619742 16 C 4.482566 6.290235 1.302751 8.880019 5.745739 17 C 5.862391 8.002201 2.306145 7.769828 7.165840 18 C 4.686734 6.889672 1.376901 6.860479 5.953645 19 C 6.802924 8.684637 6.466242 1.168624 7.332310 20 C 4.707660 6.975492 2.447028 5.397735 5.841735 21 C 6.031554 8.292136 3.720356 4.834954 7.104766 22 C 6.509709 8.697565 4.861293 3.513341 7.417672 23 C 5.842968 7.898344 5.073271 2.593973 6.567309 24 C 4.456839 6.496731 4.227044 3.519248 5.167232 25 C 3.734374 5.952196 2.846867 4.842514 4.717334 26 C 4.120840 4.404623 4.360677 11.136233 4.725331 27 C 4.494879 4.355792 5.190774 11.471568 4.790859 28 C 5.631323 5.021766 6.546217 12.781657 5.726615 29 C 6.361200 5.668063 7.180244 13.733272 6.508423 30 C 6.104710 5.703128 6.610200 13.463971 6.461232 31 C 5.059591 5.109989 5.256461 12.221366 5.633837 32 H 2.100269 2.145902 5.612382 7.501277 1.081164 33 H 3.242283 2.150242 5.781587 10.924590 3.142886 34 H 2.724717 4.395549 2.021755 8.107037 3.743205 35 H 4.999634 6.192602 3.231681 10.746826 6.099855 36 H 6.783732 8.965667 3.348867 7.730169 8.077446 37 H 6.861047 9.131027 4.061026 5.643221 7.999764 38 H 7.591112 9.770285 5.823616 3.488668 8.481292 39 H 4.206440 6.012644 4.868155 3.499615 4.659027 40 H 2.661656 4.897078 2.506815 5.657253 3.703108 41 H 4.216578 4.222194 4.978376 10.800125 4.450326 42 H 7.323230 6.414137 8.262168 14.743783 7.359081 43 H 6.915897 6.471287 7.347238 14.285794 7.283934 44 H 3.270116 4.004082 3.897874 10.188719 4.140753 45 H 2.506837 4.204454 2.405934 8.517216 3.749132 46 H 5.483837 6.687127 3.398909 10.410694 6.409866 47 H 6.491321 7.806091 3.786942 11.181105 7.564852 48 H 6.045375 6.880059 4.409026 11.819294 6.914600 11 12 13 14 15 11 C 0.000000 12 C 2.531815 0.000000 13 C 3.315501 1.557691 0.000000 14 C 4.788105 2.558299 1.561054 0.000000 15 C 5.817363 3.916605 2.545168 1.530363 0.000000 16 C 5.410151 3.019740 2.526832 1.504317 2.491693 17 C 7.309257 4.986507 4.872830 3.915634 4.603583 18 C 6.340959 4.252719 4.223025 3.678922 4.513396 19 C 9.004866 8.256984 8.694508 8.911058 9.742649 20 C 6.686862 4.990362 5.154169 4.931230 5.773152 21 C 8.062243 6.371562 6.510790 6.150349 6.870461 22 C 8.661672 7.269993 7.518613 7.343963 8.089345 23 C 8.050610 7.041625 7.420388 7.538991 8.376062 24 C 6.668891 5.819844 6.262496 6.582519 7.502738 25 C 5.877652 4.655803 5.013640 5.220938 6.171524 26 C 3.315245 2.499485 1.522130 2.542503 2.962619 27 C 3.559174 3.547483 2.534973 3.645306 3.673210 28 C 4.280261 4.677067 3.808445 4.798652 4.670135 29 C 4.752740 5.034958 4.348146 5.147848 5.087282 30 C 4.568419 4.359450 3.844527 4.435437 4.599015 31 C 3.879822 3.091813 2.556376 3.126021 3.558007 32 H 3.123954 4.446945 5.129164 6.461633 7.435063 33 H 1.082534 2.869789 3.520660 4.925398 5.874964 34 H 3.879213 2.533727 1.919827 2.612818 3.318415 35 H 5.021893 2.737353 2.169211 1.096812 2.149620 36 H 8.305211 5.995319 5.947758 4.951955 5.569927 37 H 8.791133 6.892378 6.917811 6.317651 6.916551 38 H 9.745009 8.319839 8.542498 8.280846 8.962910 39 H 6.385475 5.961257 6.503027 7.055300 8.009748 40 H 4.794180 3.704490 4.140912 4.593388 5.631314 41 H 3.691934 3.786493 2.728642 3.889853 3.854493 42 H 5.588408 6.078060 5.431630 6.202135 6.057683 43 H 5.302664 5.041602 4.691284 5.105003 5.300808 44 H 2.768247 1.092126 2.192919 2.929596 4.278608 45 H 3.320657 1.090263 2.194894 2.690303 4.165394 46 H 5.874642 4.213734 2.743521 2.161047 1.092998 47 H 6.809589 4.729438 3.505523 2.179038 1.092889 48 H 5.841972 4.224293 2.824463 2.173811 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.437487 0.000000 18 C 2.230732 1.373588 0.000000 19 C 7.721134 6.615194 5.691868 0.000000 20 C 3.585142 2.539230 1.462977 4.229116 0.000000 21 C 4.722716 3.042576 2.498365 3.715782 1.402593 22 C 5.972698 4.416952 3.767941 2.451209 2.423679 23 C 6.313122 5.214604 4.266539 1.425351 2.803767 24 C 5.514163 4.938674 3.753408 2.454123 2.420988 25 C 4.130334 3.759577 2.479041 3.721534 1.403972 26 C 3.871662 6.290573 5.725648 10.090155 6.665398 27 C 4.884248 7.255359 6.561910 10.480445 7.355774 28 C 6.145531 8.553656 7.919585 11.813000 8.738896 29 C 6.597339 9.033686 8.542996 12.737230 9.479506 30 C 5.890688 8.285443 7.925505 12.427382 8.962142 31 C 4.542399 6.926883 6.557768 11.161935 7.609989 32 H 6.465501 7.653002 6.364374 6.850331 6.010190 33 H 5.780425 7.840588 6.999680 10.035662 7.503805 34 H 2.566267 4.297148 3.255358 7.047469 3.805433 35 H 2.113696 4.283583 4.273058 9.606324 5.582692 36 H 3.497529 1.080786 2.214569 6.615791 2.945645 37 H 4.835134 2.756632 2.721870 4.586139 2.159880 38 H 6.868659 5.087454 4.645509 2.668954 3.409039 39 H 6.151483 5.875914 4.624417 2.674110 3.405610 40 H 3.745691 4.029792 2.687819 4.596794 2.160873 41 H 4.899246 7.131264 6.306558 9.842094 6.950127 42 H 7.664614 10.100717 9.624801 13.764321 10.558053 43 H 6.535444 8.858784 8.611713 13.240095 9.702618 44 H 3.589257 5.546985 5.012316 9.152437 5.845784 45 H 2.574503 4.137421 3.392850 7.450160 4.093073 46 H 2.797226 4.742859 4.451244 9.306801 5.545528 47 H 2.698476 4.365397 4.588431 10.031863 5.939773 48 H 3.443352 5.642764 5.545737 10.698886 6.788389 21 22 23 24 25 21 C 0.000000 22 C 1.383937 0.000000 23 C 2.413329 1.403823 0.000000 24 C 2.785586 2.424850 1.402875 0.000000 25 C 2.417920 2.793031 2.417871 1.385295 0.000000 26 C 8.020873 9.012252 8.857735 7.650851 6.459039 27 C 8.699012 9.593262 9.329606 8.089639 7.011947 28 C 10.084452 10.977383 10.688111 9.427350 8.376363 29 C 10.836376 11.800186 11.568291 10.307457 9.193562 30 C 10.308661 11.342162 11.200151 9.974772 8.786481 31 C 8.950002 10.001545 9.904761 8.712857 7.487026 32 H 7.159124 7.273853 6.266587 4.903656 4.742554 33 H 8.894399 9.579608 9.040468 7.673584 6.806368 34 H 5.138854 6.000990 5.813950 4.672911 3.505054 35 H 6.767079 7.991879 8.226811 7.284983 5.918398 36 H 2.950810 4.268572 5.286958 5.285499 4.290187 37 H 1.086724 2.137184 3.395111 3.872149 3.405075 38 H 2.149157 1.085069 2.156358 3.406378 3.878051 39 H 3.870735 3.406633 2.155583 1.085179 2.146860 40 H 3.405214 3.880731 3.402844 2.144928 1.087812 41 H 8.258891 9.067562 8.745595 7.518824 6.527240 42 H 11.915089 12.869794 12.615548 11.341942 10.250976 43 H 11.031692 12.098677 11.997118 10.788351 9.580728 44 H 7.189494 8.124919 7.939967 6.746755 5.590752 45 H 5.440404 6.353224 6.199894 5.057277 3.855062 46 H 6.617150 7.755648 7.986564 7.123412 5.866358 47 H 6.883601 8.175573 8.637761 7.907507 6.564180 48 H 7.928042 9.127968 9.349502 8.405447 7.086927 26 27 28 29 30 26 C 0.000000 27 C 1.395552 0.000000 28 C 2.409397 1.387448 0.000000 29 C 2.826731 2.431093 1.387317 0.000000 30 C 2.445624 2.789807 2.385143 1.390973 0.000000 31 C 1.395947 2.381239 2.723888 2.394110 1.385060 32 H 5.705869 5.658166 6.581975 7.450680 7.489101 33 H 3.096595 3.362763 3.794550 4.001013 3.770517 34 H 3.184026 3.594075 4.979985 5.863233 5.624099 35 H 2.793976 4.088571 5.056513 5.110158 4.145375 36 H 7.358628 8.333768 9.627207 10.086021 9.303889 37 H 8.415491 9.156437 10.529573 11.225300 10.638399 38 H 10.040713 10.625614 12.011694 12.835611 12.365560 39 H 7.785151 8.111929 9.394156 10.308577 10.060977 40 H 5.530274 6.063479 7.406739 8.214559 7.835453 41 H 2.146809 1.082718 2.150329 3.407562 3.872397 42 H 3.910355 3.405665 2.146544 1.083895 2.165617 43 H 3.412016 3.873421 3.383618 2.165996 1.084209 44 H 2.639076 3.839250 4.739603 4.790141 3.890871 45 H 3.446309 4.503759 5.702844 6.083168 5.349704 46 H 3.234077 3.591493 4.672660 5.360977 5.128331 47 H 3.992010 4.743075 5.667162 5.977712 5.400883 48 H 2.642173 3.240479 3.977031 4.240235 3.796441 31 32 33 34 35 31 C 0.000000 32 H 6.679187 0.000000 33 H 3.310790 4.157459 0.000000 34 H 4.424563 4.351416 4.525833 0.000000 35 H 2.859539 7.039961 4.983204 3.572062 0.000000 36 H 7.949554 8.503418 8.851726 5.334238 5.239148 37 H 9.273827 8.129693 9.554807 5.689759 6.872257 38 H 11.017802 8.299613 10.660783 7.031753 8.909257 39 H 8.867036 4.207687 7.437471 4.933586 7.759671 40 H 6.568585 3.857343 5.729051 2.704161 5.290783 41 H 3.369183 5.177560 3.783489 3.150779 4.567345 42 H 3.389200 8.269401 4.764178 6.915809 6.121821 43 H 2.135255 8.333018 4.410401 6.545258 4.609906 44 H 2.695342 5.176818 2.735034 3.574522 2.687019 45 H 4.028960 4.596160 3.813354 2.560205 2.890971 46 H 4.145290 7.119003 6.062799 2.932154 3.055489 47 H 4.402154 8.358038 6.866170 4.127940 2.534276 48 H 2.986401 7.791432 5.713158 3.980084 2.461012 36 37 38 39 40 36 H 0.000000 37 H 2.336715 0.000000 38 H 4.737475 2.466980 0.000000 39 H 6.297076 4.957297 4.299990 0.000000 40 H 4.760572 4.306720 4.965767 2.471997 0.000000 41 H 8.202143 8.769638 10.090087 7.504885 5.611890 42 H 11.148554 12.303800 13.906936 11.306851 9.261729 43 H 9.835347 11.316801 13.110484 10.894594 8.644725 44 H 6.510196 7.643153 9.153866 6.885301 4.677639 45 H 5.092780 5.954984 7.384544 5.317638 3.017199 46 H 5.712856 6.723998 8.625222 7.601100 5.357207 47 H 5.207166 6.757030 8.964137 8.529426 6.173366 48 H 6.605916 7.999607 10.022578 8.833602 6.451039 41 42 43 44 45 41 H 0.000000 42 H 4.290876 0.000000 43 H 4.956066 2.527403 0.000000 44 H 4.338703 5.778627 4.383341 0.000000 45 H 4.617663 7.135780 5.973988 1.771753 0.000000 46 H 3.467904 6.320265 5.958892 4.791223 4.451171 47 H 4.928067 6.900131 5.973318 5.024624 4.807019 48 H 3.646586 5.144231 4.469740 4.402617 4.699771 46 47 48 46 H 0.000000 47 H 1.775036 0.000000 48 H 1.771027 1.768777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363149 0.0799744 0.0657303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.2819973943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.2772125794 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.000285 -0.000264 0.000307 Rot= 1.000000 0.000011 0.000011 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607259 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000044448 0.000013968 -0.000021664 2 9 0.000005731 -0.000004565 -0.000004630 3 9 -0.000002063 0.000007320 -0.000002364 4 8 -0.000072232 0.000054967 -0.000033591 5 7 0.000071601 -0.000011665 -0.000027883 6 7 -0.000052196 -0.000022181 -0.000005183 7 7 0.000016074 -0.000055023 0.000005738 8 7 0.000047534 -0.000014372 0.000070195 9 7 -0.000002118 0.000006985 -0.000021141 10 6 0.000014156 0.000083413 -0.000012516 11 6 -0.000055476 0.000022833 0.000041069 12 6 -0.000054936 0.000022748 0.000029966 13 6 0.000103715 -0.000086837 -0.000015710 14 6 -0.000020587 -0.000081658 -0.000036554 15 6 -0.000000017 0.000054371 0.000029572 16 6 -0.000080781 0.000001514 -0.000021351 17 6 -0.000010763 0.000015097 0.000025046 18 6 -0.000020040 0.000012758 -0.000098161 19 6 0.000016086 -0.000003020 0.000026841 20 6 0.000041157 -0.000022832 0.000079933 21 6 0.000005691 -0.000015428 -0.000010314 22 6 0.000025274 -0.000002693 0.000022011 23 6 -0.000025101 -0.000008376 -0.000025611 24 6 0.000007295 0.000006873 -0.000016067 25 6 -0.000007995 0.000034740 -0.000012206 26 6 -0.000018256 0.000030900 0.000004308 27 6 -0.000000739 0.000003423 0.000003992 28 6 -0.000007662 0.000009085 0.000001065 29 6 0.000000182 -0.000000559 -0.000001011 30 6 -0.000008564 0.000000587 0.000008287 31 6 -0.000001442 0.000007153 0.000001193 32 1 -0.000008746 0.000005557 0.000005019 33 1 0.000000291 -0.000004962 -0.000008009 34 1 -0.000003756 0.000002925 0.000025529 35 1 0.000017369 0.000011818 0.000012199 36 1 0.000021826 -0.000027576 -0.000005538 37 1 0.000005325 0.000003938 -0.000019645 38 1 0.000015290 -0.000007515 -0.000006207 39 1 0.000007422 -0.000001123 0.000016118 40 1 0.000007668 -0.000020210 -0.000008524 41 1 -0.000000690 0.000004699 0.000000123 42 1 -0.000006057 0.000007389 0.000002456 43 1 -0.000008500 0.000001568 0.000004091 44 1 -0.000012297 0.000005221 0.000003974 45 1 -0.000001826 -0.000006491 0.000004521 46 1 0.000010704 -0.000009663 -0.000001300 47 1 0.000002621 -0.000018404 -0.000006380 48 1 -0.000004618 -0.000006696 -0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103715 RMS 0.000028873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094391 RMS 0.000014787 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities 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 DE= -4.06D-07 DEPred=-4.00D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.05D-03 DXMaxT set to 2.38D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 0 ITU= 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00151 0.00286 0.00403 0.00721 0.00979 Eigenvalues --- 0.01020 0.01284 0.01404 0.01591 0.01697 Eigenvalues --- 0.01837 0.01941 0.02014 0.02051 0.02091 Eigenvalues --- 0.02125 0.02142 0.02159 0.02173 0.02195 Eigenvalues --- 0.02209 0.02216 0.02224 0.02231 0.02246 Eigenvalues --- 0.02249 0.02255 0.02300 0.02310 0.02435 Eigenvalues --- 0.02456 0.02565 0.03051 0.03350 0.03566 Eigenvalues --- 0.04192 0.04599 0.04928 0.05270 0.05444 Eigenvalues --- 0.05498 0.05557 0.05687 0.05919 0.07202 Eigenvalues --- 0.08157 0.08566 0.09102 0.09619 0.12863 Eigenvalues --- 0.15369 0.15746 0.15959 0.15980 0.15986 Eigenvalues --- 0.15998 0.16002 0.16005 0.16015 0.16032 Eigenvalues --- 0.16038 0.16178 0.16294 0.17431 0.18535 Eigenvalues --- 0.19338 0.20208 0.20357 0.21502 0.22251 Eigenvalues --- 0.22469 0.23032 0.23447 0.23549 0.23754 Eigenvalues --- 0.24044 0.24463 0.24807 0.25033 0.25243 Eigenvalues --- 0.25841 0.25904 0.26334 0.26889 0.27590 Eigenvalues --- 0.28562 0.29941 0.30278 0.31206 0.32192 Eigenvalues --- 0.32518 0.34027 0.34431 0.34500 0.34560 Eigenvalues --- 0.34627 0.34762 0.35131 0.35275 0.35391 Eigenvalues --- 0.35402 0.35406 0.35500 0.35542 0.35694 Eigenvalues --- 0.35905 0.35952 0.36267 0.37163 0.37976 Eigenvalues --- 0.39923 0.41624 0.41777 0.42482 0.43646 Eigenvalues --- 0.44638 0.45340 0.45760 0.46159 0.46437 Eigenvalues --- 0.46731 0.46894 0.47161 0.47288 0.47726 Eigenvalues --- 0.48112 0.48294 0.48748 0.50434 0.52562 Eigenvalues --- 0.53303 0.53380 0.56528 0.57661 0.57834 Eigenvalues --- 0.61975 0.67168 1.22650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.50297435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37615 -0.05804 -0.28256 -0.09309 0.07430 RFO-DIIS coefs: 0.00365 0.00185 0.01528 -0.03002 -0.00752 Iteration 1 RMS(Cart)= 0.00116492 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31254 -0.00005 0.00006 -0.00011 -0.00005 3.31249 R2 3.24377 0.00001 -0.00002 0.00004 0.00002 3.24379 R3 2.57155 -0.00001 -0.00002 -0.00000 -0.00002 2.57153 R4 2.53810 0.00000 -0.00001 0.00001 0.00000 2.53810 R5 2.65657 -0.00009 -0.00004 -0.00008 -0.00012 2.65645 R6 1.83633 0.00002 -0.00002 0.00006 0.00004 1.83637 R7 2.57015 -0.00003 -0.00001 -0.00006 -0.00007 2.57008 R8 2.55157 -0.00003 -0.00000 -0.00005 -0.00006 2.55151 R9 2.72602 0.00001 0.00005 0.00003 0.00007 2.72610 R10 2.50651 0.00002 -0.00002 0.00006 0.00005 2.50656 R11 2.56462 -0.00004 -0.00002 -0.00006 -0.00008 2.56454 R12 2.49566 0.00002 -0.00000 0.00005 0.00004 2.49570 R13 2.46184 0.00007 0.00006 0.00005 0.00010 2.46195 R14 2.60197 -0.00004 0.00003 -0.00010 -0.00007 2.60190 R15 2.20838 -0.00002 -0.00001 -0.00000 -0.00001 2.20837 R16 2.04310 -0.00000 -0.00002 0.00001 -0.00001 2.04309 R17 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R18 2.94361 0.00001 -0.00012 0.00017 0.00005 2.94366 R19 2.06382 0.00001 0.00010 -0.00006 0.00004 2.06386 R20 2.06030 0.00000 0.00000 -0.00001 -0.00001 2.06029 R21 2.94996 -0.00001 -0.00009 0.00002 -0.00007 2.94990 R22 2.87641 0.00001 -0.00007 0.00009 0.00003 2.87644 R23 2.89197 -0.00004 -0.00009 -0.00006 -0.00015 2.89182 R24 2.84275 -0.00001 -0.00000 0.00002 0.00002 2.84276 R25 2.07267 -0.00000 -0.00001 0.00004 0.00003 2.07271 R26 2.06547 0.00001 0.00003 0.00002 0.00004 2.06551 R27 2.06526 0.00001 0.00001 0.00001 0.00002 2.06528 R28 2.06505 -0.00000 0.00000 -0.00001 -0.00001 2.06504 R29 2.59571 -0.00000 -0.00004 0.00001 -0.00003 2.59568 R30 2.04239 -0.00000 -0.00001 -0.00000 -0.00001 2.04238 R31 2.76463 0.00006 0.00014 0.00004 0.00019 2.76481 R32 2.69352 0.00001 0.00002 0.00002 0.00004 2.69356 R33 2.65052 -0.00001 -0.00000 -0.00003 -0.00003 2.65049 R34 2.65312 0.00000 -0.00001 -0.00001 -0.00002 2.65310 R35 2.61526 0.00001 0.00000 0.00002 0.00002 2.61528 R36 2.05361 -0.00000 -0.00004 0.00001 -0.00002 2.05359 R37 2.65284 -0.00002 -0.00005 0.00001 -0.00004 2.65280 R38 2.05048 -0.00000 -0.00000 -0.00000 -0.00001 2.05048 R39 2.65105 0.00001 -0.00001 0.00000 -0.00000 2.65105 R40 2.61783 0.00000 0.00002 0.00001 0.00002 2.61785 R41 2.05069 0.00000 0.00001 -0.00001 0.00001 2.05070 R42 2.05567 -0.00001 0.00000 -0.00003 -0.00003 2.05564 R43 2.63721 0.00000 -0.00005 0.00005 0.00000 2.63721 R44 2.63796 -0.00000 -0.00002 -0.00000 -0.00003 2.63793 R45 2.62190 0.00000 -0.00002 0.00002 0.00000 2.62190 R46 2.04604 0.00000 0.00003 -0.00003 0.00000 2.04604 R47 2.62165 -0.00000 0.00002 -0.00002 0.00000 2.62165 R48 2.62856 0.00000 0.00003 -0.00001 0.00002 2.62858 R49 2.04826 0.00000 -0.00001 0.00001 -0.00000 2.04826 R50 2.61738 -0.00000 -0.00001 -0.00000 -0.00001 2.61738 R51 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 A1 1.55786 0.00000 0.00001 -0.00000 0.00001 1.55786 A2 1.85466 -0.00002 -0.00024 0.00016 -0.00008 1.85458 A3 1.91166 0.00002 0.00004 -0.00001 0.00002 1.91169 A4 2.09174 -0.00003 -0.00012 0.00012 -0.00001 2.09173 A5 2.26960 0.00001 0.00025 -0.00009 0.00015 2.26974 A6 1.77490 -0.00001 -0.00002 0.00003 0.00001 1.77491 A7 1.77960 -0.00000 0.00003 -0.00000 0.00003 1.77962 A8 1.96660 -0.00001 0.00000 -0.00002 -0.00002 1.96658 A9 2.02389 0.00000 -0.00000 -0.00003 -0.00003 2.02386 A10 2.11419 -0.00001 -0.00001 -0.00001 -0.00002 2.11417 A11 2.14508 0.00001 0.00001 0.00005 0.00006 2.14514 A12 1.93443 -0.00001 -0.00005 0.00003 -0.00002 1.93440 A13 2.13789 0.00001 0.00007 -0.00001 0.00005 2.13794 A14 2.21080 -0.00000 -0.00001 -0.00001 -0.00002 2.21078 A15 1.94053 -0.00003 -0.00010 0.00003 -0.00007 1.94046 A16 1.90865 0.00002 0.00017 -0.00010 0.00007 1.90871 A17 1.85752 -0.00000 -0.00020 0.00009 -0.00010 1.85741 A18 1.92803 0.00000 0.00010 -0.00005 0.00005 1.92807 A19 1.93267 0.00001 -0.00001 0.00005 0.00004 1.93271 A20 1.89460 -0.00000 0.00004 -0.00002 0.00002 1.89462 A21 1.92917 0.00002 0.00008 0.00011 0.00018 1.92935 A22 1.92316 -0.00002 -0.00011 0.00007 -0.00004 1.92313 A23 1.85385 0.00000 -0.00022 0.00029 0.00007 1.85392 A24 1.92386 -0.00003 -0.00000 -0.00016 -0.00016 1.92370 A25 1.89357 -0.00002 -0.00002 -0.00014 -0.00016 1.89340 A26 1.93901 0.00004 0.00028 -0.00016 0.00012 1.93913 A27 1.93434 0.00002 0.00010 0.00005 0.00015 1.93449 A28 1.93775 -0.00005 0.00015 -0.00020 -0.00005 1.93770 A29 1.88723 -0.00000 -0.00014 -0.00009 -0.00023 1.88700 A30 1.92652 0.00003 0.00003 0.00010 0.00013 1.92665 A31 1.89703 -0.00000 -0.00004 0.00013 0.00009 1.89713 A32 1.87923 0.00000 -0.00012 0.00001 -0.00011 1.87912 A33 1.91646 -0.00000 0.00002 -0.00004 -0.00002 1.91644 A34 1.94149 0.00001 -0.00006 0.00015 0.00009 1.94158 A35 1.93432 0.00001 0.00010 -0.00002 0.00009 1.93441 A36 1.89529 -0.00001 -0.00005 -0.00005 -0.00010 1.89519 A37 1.88916 -0.00000 0.00000 -0.00002 -0.00002 1.88914 A38 1.88579 -0.00001 -0.00001 -0.00003 -0.00004 1.88575 A39 1.97804 -0.00000 -0.00004 0.00003 -0.00001 1.97803 A40 2.12324 0.00002 -0.00011 0.00004 -0.00007 2.12317 A41 2.18173 -0.00002 0.00014 -0.00006 0.00008 2.18180 A42 1.93333 0.00000 0.00003 -0.00004 -0.00001 1.93332 A43 2.10566 0.00002 0.00001 0.00011 0.00012 2.10578 A44 2.24325 -0.00001 -0.00003 -0.00006 -0.00009 2.24315 A45 1.98886 0.00001 0.00000 0.00003 0.00003 1.98889 A46 2.07655 0.00002 0.00011 -0.00002 0.00009 2.07664 A47 2.21716 -0.00003 -0.00012 -0.00001 -0.00013 2.21704 A48 2.11771 -0.00001 -0.00011 0.00004 -0.00008 2.11764 A49 2.08885 -0.00000 0.00006 -0.00010 -0.00004 2.08880 A50 2.07652 0.00002 0.00006 0.00006 0.00012 2.07664 A51 2.10950 0.00000 0.00003 -0.00004 -0.00001 2.10949 A52 2.09160 -0.00002 -0.00015 -0.00002 -0.00017 2.09143 A53 2.08190 0.00002 0.00012 0.00006 0.00018 2.08209 A54 2.09301 -0.00002 -0.00008 -0.00002 -0.00010 2.09292 A55 2.10386 0.00001 0.00007 0.00001 0.00009 2.10395 A56 2.08628 0.00000 0.00000 0.00001 0.00001 2.08629 A57 2.09588 -0.00001 -0.00007 0.00002 -0.00005 2.09583 A58 2.10118 -0.00001 0.00002 -0.00007 -0.00005 2.10113 A59 2.08613 0.00002 0.00005 0.00005 0.00010 2.08623 A60 2.09904 -0.00000 0.00005 -0.00004 0.00000 2.09904 A61 2.08626 -0.00002 -0.00008 -0.00006 -0.00014 2.08612 A62 2.09788 0.00002 0.00003 0.00010 0.00013 2.09801 A63 2.10216 -0.00002 -0.00011 -0.00001 -0.00012 2.10204 A64 2.08973 0.00001 0.00023 -0.00011 0.00012 2.08985 A65 2.09110 0.00001 -0.00012 0.00013 0.00000 2.09110 A66 2.10460 -0.00001 -0.00018 0.00013 -0.00004 2.10456 A67 2.13418 0.00001 0.00010 -0.00008 0.00002 2.13420 A68 2.04354 -0.00000 0.00007 -0.00005 0.00002 2.04355 A69 2.09331 0.00000 -0.00002 0.00001 -0.00002 2.09329 A70 2.08599 -0.00000 -0.00004 0.00003 -0.00001 2.08598 A71 2.10380 -0.00000 0.00007 -0.00004 0.00003 2.10383 A72 2.07251 0.00000 -0.00000 0.00001 0.00001 2.07252 A73 2.07506 -0.00000 0.00001 -0.00002 -0.00001 2.07505 A74 2.13561 0.00000 -0.00001 0.00001 0.00000 2.13561 A75 2.06465 -0.00000 0.00001 -0.00001 0.00000 2.06465 A76 2.09611 0.00000 -0.00001 0.00001 -0.00000 2.09611 A77 2.12242 0.00000 -0.00000 0.00000 -0.00000 2.12242 A78 2.08006 0.00000 -0.00002 0.00000 -0.00001 2.08005 A79 2.12262 0.00000 0.00002 -0.00001 0.00001 2.12264 A80 2.08050 -0.00000 -0.00000 0.00000 -0.00000 2.08050 A81 2.07959 -0.00000 0.00001 -0.00005 -0.00005 2.07955 A82 2.05436 -0.00000 0.00002 0.00002 0.00004 2.05440 A83 2.14920 0.00000 -0.00003 0.00004 0.00001 2.14921 A84 3.13924 0.00002 -0.00036 0.00026 -0.00010 3.13914 A85 3.14057 0.00001 -0.00019 0.00033 0.00014 3.14071 D1 0.00539 -0.00001 -0.00002 -0.00004 -0.00006 0.00533 D2 3.12737 -0.00000 -0.00015 0.00002 -0.00012 3.12725 D3 0.00292 0.00000 -0.00004 0.00005 0.00001 0.00293 D4 3.10145 0.00001 0.00014 0.00026 0.00040 3.10185 D5 0.97560 -0.00001 0.00014 0.00004 0.00018 0.97578 D6 -1.15513 0.00002 0.00016 0.00012 0.00028 -1.15485 D7 3.02630 -0.00002 0.00002 0.00010 0.00012 3.02642 D8 0.01970 0.00001 -0.00010 0.00024 0.00014 0.01983 D9 3.02333 0.00001 0.00095 0.00032 0.00126 3.02460 D10 -0.02462 0.00001 0.00008 0.00035 0.00043 -0.02419 D11 3.12949 -0.00001 -0.00032 -0.00021 -0.00053 3.12896 D12 -3.00978 0.00001 -0.00107 0.00023 -0.00084 -3.01062 D13 0.14433 -0.00001 -0.00147 -0.00032 -0.00179 0.14254 D14 -1.54971 -0.00001 -0.00122 -0.00052 -0.00174 -1.55145 D15 2.59977 -0.00001 -0.00139 -0.00041 -0.00179 2.59797 D16 0.55640 -0.00001 -0.00141 -0.00038 -0.00180 0.55461 D17 1.42178 -0.00001 0.00005 -0.00041 -0.00036 1.42142 D18 -0.71193 -0.00000 -0.00012 -0.00030 -0.00042 -0.71234 D19 -2.75529 -0.00001 -0.00015 -0.00027 -0.00042 -2.75571 D20 -0.00945 -0.00002 0.00010 -0.00076 -0.00067 -0.01011 D21 3.12388 0.00000 0.00002 0.00011 0.00013 3.12401 D22 -0.00454 0.00003 -0.00005 0.00097 0.00092 -0.00363 D23 -3.13770 0.00000 0.00003 0.00007 0.00010 -3.13761 D24 0.01725 -0.00002 -0.00002 -0.00075 -0.00077 0.01649 D25 -3.13751 0.00000 0.00040 -0.00016 0.00024 -3.13726 D26 -0.01222 0.00001 0.00008 0.00001 0.00009 -0.01213 D27 -3.13344 0.00000 0.00022 -0.00005 0.00016 -3.13327 D28 0.01472 -0.00000 -0.00012 0.00003 -0.00009 0.01464 D29 -3.09198 0.00000 0.00006 0.00003 0.00009 -3.09189 D30 0.71498 -0.00000 -0.00003 0.00020 0.00017 0.71515 D31 2.84530 -0.00003 -0.00012 0.00025 0.00013 2.84544 D32 -1.31114 -0.00001 0.00021 -0.00014 0.00008 -1.31106 D33 2.83743 0.00000 0.00018 0.00005 0.00023 2.83766 D34 -1.31544 -0.00002 0.00009 0.00011 0.00020 -1.31524 D35 0.81131 -0.00000 0.00042 -0.00028 0.00014 0.81145 D36 -1.34625 0.00001 0.00028 0.00003 0.00032 -1.34594 D37 0.78407 -0.00002 0.00020 0.00009 0.00028 0.78435 D38 2.91081 0.00000 0.00053 -0.00030 0.00023 2.91104 D39 -1.08809 -0.00001 -0.00053 -0.00014 -0.00068 -1.08876 D40 1.05962 0.00001 -0.00032 -0.00012 -0.00044 1.05918 D41 3.11751 -0.00001 -0.00046 -0.00028 -0.00074 3.11677 D42 3.06123 -0.00001 -0.00055 -0.00022 -0.00077 3.06046 D43 -1.07425 0.00001 -0.00034 -0.00019 -0.00053 -1.07479 D44 0.98364 -0.00001 -0.00048 -0.00036 -0.00084 0.98281 D45 0.96163 0.00001 -0.00071 0.00017 -0.00054 0.96109 D46 3.10933 0.00002 -0.00049 0.00019 -0.00030 3.10903 D47 -1.11596 0.00000 -0.00063 0.00003 -0.00060 -1.11656 D48 -0.05897 -0.00000 -0.00062 0.00049 -0.00013 -0.05910 D49 3.12876 0.00000 -0.00040 0.00051 0.00011 3.12887 D50 2.01529 0.00002 -0.00067 0.00071 0.00004 2.01533 D51 -1.08016 0.00002 -0.00045 0.00073 0.00028 -1.07989 D52 -2.15044 -0.00000 -0.00051 0.00031 -0.00020 -2.15063 D53 1.03729 0.00000 -0.00029 0.00033 0.00004 1.03733 D54 0.97248 -0.00001 0.00031 -0.00062 -0.00031 0.97216 D55 3.07095 -0.00002 0.00022 -0.00062 -0.00040 3.07055 D56 -1.11380 -0.00001 0.00023 -0.00056 -0.00034 -1.11414 D57 -1.18170 0.00002 0.00002 -0.00047 -0.00045 -1.18215 D58 0.91678 0.00001 -0.00007 -0.00047 -0.00054 0.91624 D59 3.01521 0.00001 -0.00006 -0.00041 -0.00047 3.01474 D60 3.04415 -0.00000 0.00017 -0.00062 -0.00045 3.04370 D61 -1.14056 -0.00001 0.00008 -0.00061 -0.00053 -1.14109 D62 0.95787 -0.00000 0.00009 -0.00056 -0.00047 0.95740 D63 2.89776 -0.00001 0.00117 -0.00009 0.00108 2.89884 D64 -0.26582 -0.00000 0.00103 -0.00002 0.00101 -0.26481 D65 -1.23323 0.00000 0.00142 -0.00009 0.00133 -1.23190 D66 1.88638 0.00001 0.00128 -0.00002 0.00126 1.88763 D67 0.83501 0.00002 0.00133 0.00012 0.00145 0.83646 D68 -2.32856 0.00002 0.00118 0.00019 0.00138 -2.32718 D69 -0.01034 -0.00000 0.00010 -0.00006 0.00004 -0.01030 D70 3.09301 -0.00001 -0.00009 -0.00006 -0.00015 3.09287 D71 -3.10458 -0.00001 -0.00010 -0.00029 -0.00040 -3.10497 D72 -0.00122 -0.00001 -0.00029 -0.00029 -0.00058 -0.00180 D73 -2.86765 0.00000 0.00019 0.00011 0.00030 -2.86735 D74 0.28951 0.00000 0.00024 0.00006 0.00030 0.28980 D75 0.31389 0.00001 0.00039 0.00011 0.00050 0.31439 D76 -2.81214 0.00001 0.00044 0.00005 0.00049 -2.81165 D77 -3.12142 0.00000 0.00012 0.00008 0.00020 -3.12121 D78 0.04056 0.00000 0.00005 0.00007 0.00012 0.04068 D79 0.00472 0.00000 0.00007 0.00014 0.00021 0.00493 D80 -3.11649 0.00000 0.00000 0.00012 0.00012 -3.11637 D81 3.12220 -0.00000 -0.00017 -0.00008 -0.00025 3.12196 D82 0.00200 -0.00001 -0.00027 -0.00025 -0.00052 0.00148 D83 -0.00419 -0.00000 -0.00012 -0.00013 -0.00025 -0.00445 D84 -3.12440 -0.00001 -0.00021 -0.00030 -0.00052 -3.12492 D85 -0.00248 -0.00000 0.00002 -0.00005 -0.00002 -0.00250 D86 -3.13574 0.00000 0.00013 -0.00004 0.00009 -3.13565 D87 3.11885 0.00000 0.00009 -0.00003 0.00006 3.11890 D88 -0.01442 0.00000 0.00019 -0.00002 0.00017 -0.01425 D89 -3.14059 -0.00000 0.00003 -0.00016 -0.00013 -3.14072 D90 -0.00034 -0.00000 -0.00007 -0.00005 -0.00012 -0.00046 D91 -0.00724 -0.00000 -0.00007 -0.00017 -0.00025 -0.00749 D92 3.13300 -0.00000 -0.00017 -0.00006 -0.00023 3.13278 D93 3.14109 0.00000 -0.00008 0.00017 0.00009 3.14118 D94 -0.00622 0.00000 -0.00016 0.00019 0.00002 -0.00620 D95 0.00085 0.00000 0.00002 0.00005 0.00007 0.00092 D96 3.13672 0.00000 -0.00007 0.00007 0.00000 3.13672 D97 0.00145 0.00000 0.00008 0.00004 0.00011 0.00156 D98 3.12164 0.00001 0.00017 0.00021 0.00038 3.12202 D99 -3.13438 0.00000 0.00016 0.00002 0.00018 -3.13420 D100 -0.01419 0.00001 0.00026 0.00019 0.00045 -0.01374 D101 -3.09834 0.00000 0.00045 -0.00013 0.00032 -3.09802 D102 0.02954 0.00000 0.00028 -0.00002 0.00026 0.02980 D103 -0.00055 -0.00000 0.00025 -0.00015 0.00010 -0.00046 D104 3.12732 -0.00000 0.00007 -0.00004 0.00004 3.12735 D105 -0.03712 -0.00000 -0.00056 0.00013 -0.00043 -0.03755 D106 3.09608 -0.00000 -0.00051 0.00012 -0.00039 3.09569 D107 -3.13410 0.00000 -0.00034 0.00014 -0.00020 -3.13430 D108 -0.00090 0.00000 -0.00030 0.00013 -0.00016 -0.00107 D109 3.14071 0.00000 -0.00008 0.00009 0.00001 3.14072 D110 0.00182 0.00000 -0.00007 0.00010 0.00003 0.00186 D111 0.01298 0.00000 0.00010 -0.00003 0.00007 0.01305 D112 -3.12591 0.00000 0.00011 -0.00001 0.00010 -3.12581 D113 -3.14047 -0.00000 -0.00007 -0.00001 -0.00008 -3.14055 D114 -0.00046 -0.00000 -0.00004 -0.00003 -0.00007 -0.00054 D115 -0.00158 -0.00000 -0.00008 -0.00002 -0.00011 -0.00169 D116 3.13842 -0.00000 -0.00006 -0.00004 -0.00010 3.13832 D117 0.00012 -0.00000 0.00004 -0.00000 0.00004 0.00016 D118 3.14125 -0.00000 0.00009 -0.00003 0.00006 3.14131 D119 -3.13986 0.00000 0.00002 0.00002 0.00003 -3.13983 D120 0.00127 -0.00000 0.00006 -0.00001 0.00005 0.00132 D121 3.13444 -0.00000 0.00020 -0.00007 0.00013 3.13457 D122 0.00113 0.00000 0.00015 -0.00006 0.00010 0.00122 D123 -0.00670 -0.00000 0.00015 -0.00004 0.00011 -0.00659 D124 -3.14001 0.00000 0.00010 -0.00003 0.00008 -3.13993 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004795 0.000006 NO RMS Displacement 0.001165 0.000004 NO Predicted change in Energy=-2.018273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132725 7.209375 6.385942 2 9 0 -1.957756 11.067780 3.111051 3 9 0 2.024478 9.529323 -0.240563 4 8 0 0.867022 8.099564 4.171315 5 7 0 1.465788 10.551337 5.227305 6 7 0 2.298011 9.892508 6.077611 7 7 0 3.469670 11.319966 4.748508 8 7 0 -0.583247 7.483324 6.449364 9 7 0 3.964236 5.639374 12.276208 10 6 0 3.477679 10.400854 5.746948 11 6 0 2.186964 11.377256 4.439391 12 6 0 0.072957 10.182485 5.156370 13 6 0 -0.158638 9.058446 4.103095 14 6 0 -1.545864 8.380721 4.333462 15 6 0 -1.838308 7.353090 3.237913 16 6 0 -1.611787 7.733777 5.689969 17 6 0 -2.281093 6.643344 7.764651 18 6 0 -0.933627 6.875801 7.634230 19 6 0 3.131889 5.846479 11.482501 20 6 0 0.109277 6.589377 8.619572 21 6 0 -0.113965 5.698856 9.679928 22 6 0 0.871338 5.453238 10.620225 23 6 0 2.114191 6.097636 10.516638 24 6 0 2.345789 6.986955 9.456671 25 6 0 1.355101 7.228851 8.519068 26 6 0 -0.073438 9.674114 2.713629 27 6 0 0.941752 9.299843 1.832221 28 6 0 1.037574 9.907130 0.588422 29 6 0 0.153056 10.891727 0.172674 30 6 0 -0.863540 11.274392 1.041542 31 6 0 -0.957080 10.664667 2.281650 32 1 0 4.380708 10.095711 6.257173 33 1 0 1.733049 11.995704 3.675609 34 1 0 0.882128 7.782173 5.089665 35 1 0 -2.316398 9.160535 4.298811 36 1 0 -2.811966 6.212757 8.601820 37 1 0 -1.064792 5.178453 9.757716 38 1 0 0.695004 4.759110 11.435368 39 1 0 3.304992 7.488509 9.379253 40 1 0 1.536191 7.933692 7.710544 41 1 0 1.657136 8.544549 2.132283 42 1 0 0.263868 11.343836 -0.806175 43 1 0 -1.584070 12.038386 0.771989 44 1 0 -0.523075 11.064232 4.911317 45 1 0 -0.206589 9.840891 6.153283 46 1 0 -1.027579 6.621544 3.190427 47 1 0 -2.774503 6.823462 3.431464 48 1 0 -1.919170 7.837872 2.261899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.195456 0.000000 3 F 8.711456 5.427555 0.000000 4 O 4.657788 4.232475 4.780018 0.000000 5 N 5.801506 4.057819 5.590547 2.735841 0.000000 6 N 6.065242 5.319144 6.334512 2.982673 1.360026 7 N 7.947941 5.674664 5.494162 4.180660 2.198995 8 N 2.564939 5.087429 7.466020 2.769935 3.886473 9 N 9.355586 12.187604 13.250053 9.018568 8.947439 10 C 7.368262 6.077556 6.222671 3.820220 2.083358 11 C 7.032737 4.363367 5.034206 3.543639 1.350202 12 C 4.541765 3.015108 5.775980 2.437096 1.442588 13 C 4.180389 2.873744 4.884166 1.405734 2.476151 14 C 2.846551 2.980643 5.915093 2.434617 3.818451 15 C 3.406796 3.718775 5.635325 2.957579 5.010340 16 C 1.752892 4.229195 7.184540 2.929950 4.198114 17 C 1.716539 6.429322 9.536784 4.994324 5.979101 18 C 2.550593 6.251454 8.820653 4.090442 5.006001 19 C 8.190103 11.101696 12.337743 7.978687 8.002441 20 C 3.985483 7.394087 9.529599 4.758343 5.389315 21 C 4.716452 8.681881 10.847191 6.088559 6.772595 22 C 6.086517 9.793597 11.657654 6.970760 7.444969 23 C 6.769693 9.804376 11.291673 6.769510 6.944992 24 C 6.284343 8.685651 10.030115 5.599968 5.600604 25 C 4.969023 7.413437 9.081374 4.460865 4.678340 26 C 5.377738 2.377163 3.626219 2.342760 3.075272 27 C 6.458157 3.628795 2.349764 2.630135 3.656151 28 C 7.634168 4.084454 1.343106 4.016653 4.702935 29 C 7.934782 3.622234 2.351410 4.929001 5.233394 30 C 7.087748 2.350077 3.609668 4.782244 4.844500 31 C 5.789447 1.360793 4.066971 3.671232 3.815759 32 H 8.049795 7.142767 6.934925 4.547680 3.124898 33 H 7.343746 3.847312 4.637280 4.021894 2.136676 34 H 4.257638 4.772323 5.724406 0.971767 2.833349 35 H 2.971453 2.275298 6.291670 3.357987 4.135378 36 H 2.450765 7.378988 10.610302 6.060063 6.964898 37 H 4.446330 8.925229 11.333103 6.593381 7.469694 38 H 6.793527 10.776396 12.682657 7.997168 8.525494 39 H 7.105070 8.932975 9.916929 5.782707 5.477432 40 H 4.906933 6.571569 8.124319 3.605752 3.608808 41 H 6.543629 4.515764 2.595209 2.231579 3.693639 42 H 8.964216 4.511815 2.590777 5.971977 6.202866 43 H 7.565325 2.559868 4.510241 5.751312 5.600248 44 H 4.883106 2.302016 5.948767 3.356968 2.078097 45 H 3.942243 3.718470 6.779085 2.848343 2.039365 46 H 3.871498 4.543187 5.435248 2.595418 5.080257 47 H 3.001032 4.334048 6.620851 3.928933 5.924707 48 H 4.344589 3.339888 4.967462 3.387805 5.254946 6 7 8 9 10 6 N 0.000000 7 N 2.275288 0.000000 8 N 3.774124 5.834283 0.000000 9 N 7.699874 9.443515 7.617865 0.000000 10 C 1.326413 1.357096 5.049404 8.095658 0.000000 11 C 2.213724 1.320670 5.184281 9.874091 2.080627 12 C 2.425621 3.605256 3.063969 9.299140 3.462455 13 C 3.260290 4.323846 2.857670 9.771792 4.210357 14 C 4.483629 5.828122 2.491785 10.048054 5.595968 15 C 5.623313 6.796515 3.450443 10.876448 6.621467 16 C 4.482957 6.290334 1.302805 8.880152 5.746234 17 C 5.862709 8.002448 2.306128 7.769571 7.166132 18 C 4.686904 6.889631 1.376865 6.860451 5.953777 19 C 6.802833 8.684458 6.466372 1.168617 7.332017 20 C 4.707737 6.975373 2.447147 5.397611 5.841699 21 C 6.031669 8.292057 3.720362 4.834867 7.104718 22 C 6.509827 8.697521 4.861393 3.513253 7.417597 23 C 5.842927 7.898187 5.073363 2.593985 6.567094 24 C 4.456744 6.496529 4.227236 3.519252 5.167004 25 C 3.734281 5.951952 2.847037 4.842533 4.717159 26 C 4.121630 4.404903 4.360640 11.136645 4.726479 27 C 4.496000 4.356144 5.190700 11.472197 4.792518 28 C 5.632060 5.021704 6.546185 12.782153 5.727849 29 C 6.361410 5.667589 7.180264 13.733457 6.508962 30 C 6.104670 5.702664 6.610242 13.463973 6.461430 31 C 5.059760 5.109885 5.256476 12.221462 5.634268 32 H 2.100277 2.145893 5.612696 7.500745 1.081159 33 H 3.242257 2.150253 5.781048 10.924808 3.142884 34 H 2.726586 4.396332 2.021241 8.107859 3.745182 35 H 4.999268 6.192249 3.231367 10.746339 6.099739 36 H 6.784103 8.966077 3.348820 7.729606 8.077752 37 H 6.861044 9.130809 4.060727 5.643259 7.999610 38 H 7.591242 9.770245 5.823702 3.488517 8.481196 39 H 4.206431 6.012568 4.868539 3.499465 4.658885 40 H 2.661541 4.896820 2.507075 5.657259 3.702968 41 H 4.218214 4.222896 4.978224 10.801017 4.452645 42 H 7.323292 6.413443 8.262203 14.743892 7.359430 43 H 6.915560 6.470635 7.347300 14.285591 7.283750 44 H 3.269818 4.004238 3.897706 10.188556 4.140577 45 H 2.506274 4.204275 2.405755 8.516968 3.748665 46 H 5.485852 6.687902 3.400113 10.413179 6.412201 47 H 6.492421 7.806589 3.787446 11.182226 7.566305 48 H 6.046966 6.880974 4.409678 11.820924 6.916677 11 12 13 14 15 11 C 0.000000 12 C 2.531910 0.000000 13 C 3.315392 1.557719 0.000000 14 C 4.787948 2.558146 1.561018 0.000000 15 C 5.817239 3.916489 2.545205 1.530286 0.000000 16 C 5.410120 3.019811 2.526769 1.504325 2.491749 17 C 7.309638 4.987002 4.872835 3.915622 4.603386 18 C 6.340993 4.252900 4.222968 3.678951 4.513740 19 C 9.004875 8.256993 8.694822 8.911370 9.744022 20 C 6.686888 4.990541 5.154283 4.931444 5.773958 21 C 8.062365 6.371847 6.510753 6.150401 6.870910 22 C 8.661845 7.270274 7.518733 7.344141 8.090126 23 C 8.050628 7.041668 7.420625 7.539240 8.377246 24 C 6.668813 5.819773 6.262907 6.582918 7.504243 25 C 5.877501 4.655704 5.013944 5.221273 6.172835 26 C 3.314870 2.499371 1.522144 2.542590 2.962565 27 C 3.558586 3.547369 2.534955 3.645439 3.673492 28 C 4.279291 4.676800 3.808427 4.798896 4.670505 29 C 4.751568 5.034547 4.348135 5.148168 5.087550 30 C 4.567443 4.359025 3.844530 4.435722 4.599002 31 C 3.879259 3.091520 2.556389 3.126182 3.557744 32 H 3.123971 4.447023 5.130461 6.462670 7.437342 33 H 1.082534 2.869900 3.519759 4.924646 5.873672 34 H 3.879442 2.533910 1.919736 2.612517 3.318715 35 H 5.021343 2.736568 2.169022 1.096829 2.149635 36 H 8.305851 5.996052 5.947825 4.951965 5.569548 37 H 8.791112 6.892545 6.917383 6.317316 6.916300 38 H 9.745229 8.320201 8.542553 8.280980 8.963519 39 H 6.385497 5.961232 6.503789 7.055979 8.011737 40 H 4.793963 3.704312 4.141401 4.593864 5.632830 41 H 3.691571 3.786497 2.728594 3.889890 3.854883 42 H 5.587073 6.077593 5.431616 6.202504 6.058039 43 H 5.301663 5.041121 4.691286 5.105297 5.300699 44 H 2.768576 1.092147 2.192992 2.929376 4.278165 45 H 3.320683 1.090260 2.194946 2.690260 4.165458 46 H 5.874521 4.213835 2.743449 2.160984 1.093021 47 H 6.809487 4.729309 3.505566 2.179039 1.092899 48 H 5.842008 4.224185 2.824762 2.173802 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.437482 0.000000 18 C 2.230733 1.373575 0.000000 19 C 7.721255 6.614966 5.691847 0.000000 20 C 3.585287 2.539226 1.463075 4.229001 0.000000 21 C 4.722726 3.042496 2.498385 3.715728 1.402576 22 C 5.972787 4.416839 3.767990 2.451173 2.423667 23 C 6.313208 5.214378 4.266499 1.425371 2.803631 24 C 5.514362 4.938525 3.753428 2.454104 2.420907 25 C 4.130517 3.759504 2.479085 3.721541 1.403961 26 C 3.871696 6.290638 5.725626 10.090492 6.665519 27 C 4.884193 7.255166 6.561732 10.480950 7.355798 28 C 6.145597 8.553602 7.919469 11.813382 8.738912 29 C 6.597565 9.033933 8.543029 12.737352 9.479568 30 C 5.890985 8.285907 7.925657 12.427361 8.962269 31 C 4.542621 6.927291 6.557909 11.162001 7.610149 32 H 6.466100 7.653164 6.364454 6.849787 6.010027 33 H 5.780103 7.841005 6.999661 10.035800 7.503850 34 H 2.565603 4.296330 3.254733 7.048169 3.805299 35 H 2.113632 4.283637 4.272831 9.605842 5.582448 36 H 3.497543 1.080779 2.214501 6.615278 2.945474 37 H 4.834816 2.756374 2.721651 4.586204 2.159749 38 H 6.868736 5.087401 4.645587 2.668895 3.409056 39 H 6.151884 5.875847 4.624545 2.673926 3.405605 40 H 3.745992 4.029836 2.687929 4.596778 2.160925 41 H 4.899015 7.130765 6.306203 9.842818 6.950071 42 H 7.664887 10.101015 9.624851 13.764376 10.558100 43 H 6.535821 8.859438 8.611951 13.239903 9.702766 44 H 3.589363 5.547648 5.012561 9.152277 5.845969 45 H 2.574717 4.138161 3.393162 7.449921 4.093249 46 H 2.797512 4.742921 4.452062 9.309156 5.546989 47 H 2.698412 4.364907 4.588551 10.032904 5.940324 48 H 3.443398 5.642532 5.546063 10.700390 6.789208 21 22 23 24 25 21 C 0.000000 22 C 1.383947 0.000000 23 C 2.413253 1.403803 0.000000 24 C 2.785576 2.424902 1.402874 0.000000 25 C 2.417982 2.793150 2.417881 1.385307 0.000000 26 C 8.020825 9.012361 8.857983 7.651281 6.459346 27 C 8.698744 9.593244 9.329943 8.090303 7.012402 28 C 10.084200 10.977333 10.688349 9.427868 8.376702 29 C 10.836285 11.800186 11.568359 10.307663 9.193686 30 C 10.308742 11.342256 11.200139 9.974783 8.786476 31 C 8.950120 10.001697 9.904823 8.712947 7.487082 32 H 7.158888 7.273545 6.266159 4.903270 4.742294 33 H 8.894582 9.579879 9.040583 7.673571 6.806234 34 H 5.138378 6.000929 5.814437 4.673908 3.505805 35 H 6.766857 7.991620 8.226350 7.284501 5.917928 36 H 2.950528 4.268203 5.286473 5.285129 4.289959 37 H 1.086711 2.137294 3.395112 3.872127 3.405035 38 H 2.149215 1.085065 2.156341 3.406409 3.878164 39 H 3.870728 3.406613 2.155500 1.085182 2.146955 40 H 3.405287 3.880840 3.402844 2.144928 1.087798 41 H 8.258433 9.067461 8.746068 7.519775 6.527887 42 H 11.914987 12.869762 12.615562 11.342082 10.251051 43 H 11.031873 12.098799 11.996992 10.788162 9.580583 44 H 7.189874 8.125224 7.939891 6.746467 5.590488 45 H 5.440795 6.353502 6.199745 5.056872 3.854681 46 H 6.618131 7.757107 7.988652 7.125935 5.868594 47 H 6.883786 8.176060 8.638625 7.908681 6.565187 48 H 7.928512 9.128802 9.350783 8.407061 7.088295 26 27 28 29 30 26 C 0.000000 27 C 1.395553 0.000000 28 C 2.409387 1.387449 0.000000 29 C 2.826717 2.431097 1.387317 0.000000 30 C 2.445613 2.789820 2.385153 1.390982 0.000000 31 C 1.395932 2.381238 2.723881 2.394104 1.385056 32 H 5.707351 5.660390 6.583832 7.451698 7.489608 33 H 3.094928 3.360341 3.791642 3.998211 3.768404 34 H 3.184037 3.594136 4.980039 5.863247 5.624077 35 H 2.794178 4.088889 5.057026 5.110795 4.145960 36 H 7.358758 8.333544 9.627143 10.086358 9.304531 37 H 8.415040 9.155628 10.528830 11.224868 10.638263 38 H 10.040742 10.625421 12.011482 12.835535 12.365661 39 H 7.785961 8.113169 9.395191 10.309106 10.061162 40 H 5.530745 6.064191 7.407273 8.214774 7.835469 41 H 2.146804 1.082718 2.150346 3.407574 3.872410 42 H 3.910341 3.405667 2.146543 1.083895 2.165625 43 H 3.412002 3.873434 3.383632 2.166013 1.084209 44 H 2.639021 3.839221 4.739402 4.789743 3.890403 45 H 3.446268 4.503664 5.702631 6.082868 5.349430 46 H 3.233559 3.591138 4.672297 5.360522 5.127729 47 H 3.992149 4.743478 5.667788 5.978385 5.401322 48 H 2.642456 3.241428 3.978026 4.240874 3.796484 31 32 33 34 35 31 C 0.000000 32 H 6.679856 0.000000 33 H 3.309317 4.157468 0.000000 34 H 4.424524 4.353802 4.525203 0.000000 35 H 2.859912 7.039955 4.982427 3.571540 0.000000 36 H 7.950136 8.503485 8.852524 5.333351 5.239358 37 H 9.273711 8.129372 9.554833 5.688634 6.871910 38 H 11.017965 8.299243 10.661130 7.031492 8.909071 39 H 8.867311 4.207381 7.437564 4.935288 7.759290 40 H 6.568678 3.857187 5.728821 2.705506 5.290323 41 H 3.369175 5.180605 3.781281 3.150868 4.567522 42 H 3.389195 8.270252 4.761283 6.915824 6.122536 43 H 2.135250 8.333054 4.408640 6.545212 4.610509 44 H 2.695025 5.176529 2.735820 3.574677 2.686118 45 H 4.028820 4.595543 3.813696 2.560255 2.890198 46 H 4.144598 7.122102 6.061193 2.932771 3.055494 47 H 4.402266 8.359981 6.865108 4.127918 2.534573 48 H 2.986097 7.794133 5.711816 3.980783 2.460942 36 37 38 39 40 36 H 0.000000 37 H 2.336343 0.000000 38 H 4.737186 2.467235 0.000000 39 H 6.296755 4.957278 4.299914 0.000000 40 H 4.760511 4.306665 4.965871 2.472131 0.000000 41 H 8.201527 8.768508 10.089730 7.506612 5.612912 42 H 11.148950 12.303376 13.906828 11.307295 9.261879 43 H 9.836256 11.316873 13.110671 10.894461 8.644541 44 H 6.511194 7.643522 9.154318 6.884936 4.677236 45 H 5.093788 5.955399 7.384971 5.317121 3.016580 46 H 5.712645 6.724074 8.626413 7.604233 5.359674 47 H 5.206433 6.756525 8.964459 8.531045 6.174563 48 H 6.605504 7.999359 10.023234 8.835760 6.452631 41 42 43 44 45 41 H 0.000000 42 H 4.290890 0.000000 43 H 4.956078 2.527425 0.000000 44 H 4.338796 5.778163 4.382775 0.000000 45 H 4.617620 7.135421 5.973672 1.771781 0.000000 46 H 3.467753 6.319866 5.958246 4.790977 4.451599 47 H 4.928431 6.900946 5.973723 5.024243 4.807011 48 H 3.647761 5.144950 4.469501 4.402033 4.699775 46 47 48 46 H 0.000000 47 H 1.774996 0.000000 48 H 1.771032 1.768757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363119 0.0799721 0.0657268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.2568107334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.2520261377 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.001050 -0.000539 0.000582 Rot= 1.000000 0.000018 0.000013 -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. SCF Done: E(RM06L) = -1795.27607277 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043700 0.000001404 -0.000011876 2 9 -0.000002146 0.000006469 -0.000004119 3 9 -0.000002286 0.000008250 -0.000000433 4 8 -0.000032286 0.000049657 -0.000007235 5 7 0.000043107 0.000007378 0.000003736 6 7 -0.000039691 0.000017281 0.000054715 7 7 -0.000000789 0.000043923 0.000060509 8 7 0.000019386 -0.000004553 0.000028521 9 7 0.000009445 0.000010612 -0.000008917 10 6 0.000004737 -0.000022477 -0.000085275 11 6 -0.000028341 -0.000031176 -0.000025359 12 6 -0.000018250 0.000010091 0.000011312 13 6 0.000059518 -0.000053602 -0.000019703 14 6 -0.000034508 -0.000021867 -0.000009161 15 6 0.000004955 0.000015236 0.000012380 16 6 -0.000048276 -0.000021815 -0.000000091 17 6 -0.000011838 0.000003604 0.000014656 18 6 0.000009505 0.000002512 -0.000041059 19 6 -0.000000873 -0.000013201 0.000006176 20 6 0.000003514 -0.000004257 0.000009725 21 6 0.000006543 -0.000002302 -0.000006697 22 6 0.000011931 -0.000005185 0.000000038 23 6 0.000000037 -0.000000740 -0.000002516 24 6 0.000006195 0.000007922 -0.000009787 25 6 0.000013646 0.000007585 0.000008429 26 6 -0.000003430 0.000007223 0.000007624 27 6 -0.000003609 0.000006066 0.000004376 28 6 -0.000005642 0.000007054 -0.000001736 29 6 -0.000003844 0.000002362 0.000002963 30 6 -0.000005689 -0.000000930 0.000003283 31 6 -0.000005768 0.000002456 -0.000000028 32 1 -0.000004855 0.000005881 0.000004381 33 1 -0.000002579 0.000005912 0.000003107 34 1 0.000002680 0.000006431 0.000010702 35 1 0.000006004 -0.000003954 0.000004815 36 1 0.000008989 -0.000015126 -0.000001378 37 1 0.000004969 -0.000009905 -0.000003686 38 1 0.000008994 -0.000004580 -0.000003305 39 1 0.000003148 0.000000032 0.000000931 40 1 -0.000003825 -0.000002495 -0.000010210 41 1 0.000000663 0.000005503 -0.000001088 42 1 -0.000006982 0.000006231 0.000001931 43 1 -0.000008307 0.000001108 0.000002531 44 1 -0.000002908 -0.000010222 0.000002432 45 1 -0.000003263 -0.000006185 0.000001253 46 1 0.000005294 -0.000001823 -0.000001700 47 1 0.000004666 -0.000010898 -0.000004816 48 1 -0.000001643 -0.000000893 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085275 RMS 0.000018157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058752 RMS 0.000009567 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities 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 DE= -1.75D-07 DEPred=-2.02D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 6.13D-03 DXMaxT set to 2.38D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 0 ITU= 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00140 0.00254 0.00395 0.00679 0.00990 Eigenvalues --- 0.01020 0.01315 0.01415 0.01590 0.01731 Eigenvalues --- 0.01839 0.01916 0.01979 0.02054 0.02085 Eigenvalues --- 0.02140 0.02151 0.02161 0.02171 0.02191 Eigenvalues --- 0.02208 0.02218 0.02227 0.02231 0.02247 Eigenvalues --- 0.02249 0.02255 0.02296 0.02306 0.02448 Eigenvalues --- 0.02463 0.02584 0.03071 0.03446 0.04132 Eigenvalues --- 0.04523 0.04872 0.05095 0.05449 0.05538 Eigenvalues --- 0.05634 0.05666 0.05765 0.05948 0.07182 Eigenvalues --- 0.08173 0.08520 0.09118 0.09711 0.12842 Eigenvalues --- 0.15217 0.15549 0.15930 0.15979 0.15986 Eigenvalues --- 0.15998 0.16002 0.16004 0.16015 0.16031 Eigenvalues --- 0.16043 0.16192 0.16366 0.17503 0.18571 Eigenvalues --- 0.19478 0.20174 0.20399 0.20996 0.22266 Eigenvalues --- 0.22474 0.23038 0.23367 0.23540 0.23570 Eigenvalues --- 0.24080 0.24453 0.24807 0.25035 0.25235 Eigenvalues --- 0.25832 0.25881 0.26361 0.26927 0.27772 Eigenvalues --- 0.28626 0.29750 0.30136 0.31379 0.32223 Eigenvalues --- 0.32911 0.34097 0.34436 0.34510 0.34549 Eigenvalues --- 0.34721 0.34780 0.35190 0.35279 0.35401 Eigenvalues --- 0.35406 0.35445 0.35518 0.35553 0.35696 Eigenvalues --- 0.35907 0.35947 0.36402 0.37006 0.37923 Eigenvalues --- 0.39870 0.41613 0.41758 0.42468 0.43657 Eigenvalues --- 0.44616 0.45137 0.45365 0.45810 0.46306 Eigenvalues --- 0.46665 0.46899 0.47151 0.47470 0.47716 Eigenvalues --- 0.48111 0.48334 0.48763 0.50445 0.52546 Eigenvalues --- 0.53123 0.53358 0.56518 0.57697 0.57785 Eigenvalues --- 0.61934 0.66193 1.22631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.54584783D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89592 0.43862 -0.36701 -0.03421 0.05091 RFO-DIIS coefs: 0.03472 0.01284 -0.03193 0.00248 -0.00234 Iteration 1 RMS(Cart)= 0.00153544 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31249 -0.00003 -0.00002 -0.00009 -0.00011 3.31237 R2 3.24379 0.00000 0.00000 0.00001 0.00001 3.24380 R3 2.57153 -0.00000 -0.00001 0.00000 -0.00000 2.57152 R4 2.53810 0.00000 0.00000 0.00000 0.00001 2.53811 R5 2.65645 -0.00006 -0.00011 -0.00007 -0.00017 2.65628 R6 1.83637 0.00001 0.00001 0.00001 0.00003 1.83640 R7 2.57008 -0.00001 0.00001 -0.00003 -0.00003 2.57005 R8 2.55151 -0.00001 -0.00003 -0.00001 -0.00004 2.55147 R9 2.72610 0.00000 0.00002 -0.00001 0.00002 2.72611 R10 2.50656 0.00002 0.00002 0.00002 0.00004 2.50660 R11 2.56454 -0.00002 -0.00005 -0.00002 -0.00006 2.56448 R12 2.49570 0.00001 0.00003 -0.00000 0.00003 2.49573 R13 2.46195 0.00002 0.00003 0.00002 0.00005 2.46199 R14 2.60190 -0.00003 -0.00004 -0.00002 -0.00006 2.60183 R15 2.20837 -0.00000 -0.00001 0.00000 -0.00000 2.20836 R16 2.04309 0.00000 0.00000 0.00000 0.00000 2.04310 R17 2.04569 -0.00000 -0.00000 -0.00000 -0.00001 2.04569 R18 2.94366 -0.00000 0.00011 0.00004 0.00015 2.94381 R19 2.06386 -0.00001 -0.00002 -0.00002 -0.00004 2.06381 R20 2.06029 0.00000 0.00001 -0.00002 -0.00001 2.06028 R21 2.94990 0.00002 -0.00003 0.00014 0.00011 2.95000 R22 2.87644 0.00001 -0.00000 0.00005 0.00005 2.87648 R23 2.89182 -0.00001 -0.00008 0.00000 -0.00008 2.89174 R24 2.84276 -0.00000 0.00002 0.00002 0.00004 2.84280 R25 2.07271 -0.00001 0.00004 -0.00002 0.00002 2.07272 R26 2.06551 0.00000 0.00002 -0.00000 0.00002 2.06553 R27 2.06528 0.00000 0.00001 0.00000 0.00001 2.06529 R28 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59568 0.00001 0.00000 0.00001 0.00001 2.59569 R30 2.04238 0.00000 0.00000 -0.00001 -0.00000 2.04237 R31 2.76481 0.00000 0.00004 0.00002 0.00006 2.76487 R32 2.69356 -0.00000 0.00001 -0.00001 0.00001 2.69357 R33 2.65049 -0.00000 -0.00002 0.00001 -0.00001 2.65047 R34 2.65310 0.00000 -0.00003 0.00004 0.00001 2.65311 R35 2.61528 0.00000 0.00002 -0.00001 0.00001 2.61529 R36 2.05359 0.00000 -0.00001 0.00002 0.00001 2.05359 R37 2.65280 -0.00000 -0.00001 -0.00000 -0.00001 2.65279 R38 2.05048 -0.00000 -0.00000 0.00000 -0.00000 2.05047 R39 2.65105 0.00001 -0.00001 0.00002 0.00002 2.65106 R40 2.61785 -0.00000 0.00002 -0.00002 -0.00000 2.61785 R41 2.05070 -0.00000 -0.00000 0.00000 0.00000 2.05070 R42 2.05564 0.00000 -0.00001 0.00003 0.00002 2.05566 R43 2.63721 0.00000 0.00001 -0.00000 0.00000 2.63722 R44 2.63793 0.00001 -0.00001 0.00003 0.00002 2.63795 R45 2.62190 0.00000 0.00001 -0.00000 0.00001 2.62191 R46 2.04604 0.00000 -0.00000 0.00000 0.00000 2.04604 R47 2.62165 -0.00000 -0.00001 -0.00000 -0.00001 2.62164 R48 2.62858 -0.00000 0.00001 -0.00001 -0.00000 2.62857 R49 2.04826 0.00000 0.00000 0.00000 0.00000 2.04827 R50 2.61738 0.00000 -0.00001 0.00000 -0.00001 2.61737 R51 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 A1 1.55786 0.00001 0.00002 0.00000 0.00002 1.55789 A2 1.85458 -0.00001 -0.00003 0.00001 -0.00002 1.85456 A3 1.91169 0.00002 -0.00003 0.00007 0.00004 1.91173 A4 2.09173 -0.00002 0.00001 -0.00002 -0.00001 2.09172 A5 2.26974 -0.00000 -0.00001 -0.00008 -0.00009 2.26966 A6 1.77491 -0.00002 0.00004 -0.00009 -0.00005 1.77487 A7 1.77962 -0.00001 0.00002 -0.00004 -0.00002 1.77961 A8 1.96658 -0.00000 -0.00002 0.00001 -0.00001 1.96657 A9 2.02386 0.00001 -0.00004 0.00008 0.00004 2.02389 A10 2.11417 -0.00001 0.00000 -0.00006 -0.00005 2.11411 A11 2.14514 -0.00000 0.00004 -0.00002 0.00001 2.14515 A12 1.93440 -0.00001 0.00001 -0.00002 -0.00001 1.93439 A13 2.13794 0.00001 0.00000 0.00003 0.00003 2.13797 A14 2.21078 -0.00000 -0.00001 -0.00001 -0.00002 2.21076 A15 1.94046 -0.00003 -0.00009 -0.00005 -0.00015 1.94031 A16 1.90871 0.00002 -0.00003 0.00005 0.00001 1.90873 A17 1.85741 0.00000 0.00006 -0.00003 0.00003 1.85744 A18 1.92807 0.00000 -0.00003 0.00007 0.00004 1.92812 A19 1.93271 0.00000 0.00012 -0.00006 0.00006 1.93277 A20 1.89462 -0.00000 -0.00002 0.00003 0.00001 1.89462 A21 1.92935 -0.00001 0.00014 -0.00017 -0.00003 1.92933 A22 1.92313 0.00000 0.00001 0.00003 0.00004 1.92317 A23 1.85392 -0.00000 -0.00001 0.00001 -0.00001 1.85392 A24 1.92370 -0.00001 -0.00009 0.00003 -0.00006 1.92364 A25 1.89340 0.00001 0.00001 0.00002 0.00003 1.89343 A26 1.93913 0.00001 -0.00005 0.00008 0.00003 1.93915 A27 1.93449 0.00000 -0.00002 0.00006 0.00004 1.93453 A28 1.93770 -0.00003 -0.00005 -0.00003 -0.00008 1.93762 A29 1.88700 0.00001 -0.00009 -0.00000 -0.00009 1.88691 A30 1.92665 0.00002 0.00012 -0.00002 0.00010 1.92676 A31 1.89713 -0.00000 0.00006 0.00003 0.00008 1.89721 A32 1.87912 0.00000 -0.00002 -0.00004 -0.00006 1.87906 A33 1.91644 -0.00000 -0.00002 -0.00002 -0.00004 1.91640 A34 1.94158 0.00001 0.00004 0.00006 0.00010 1.94168 A35 1.93441 -0.00000 0.00004 -0.00001 0.00003 1.93443 A36 1.89519 -0.00000 -0.00005 -0.00002 -0.00006 1.89512 A37 1.88914 0.00000 0.00001 -0.00001 0.00000 1.88915 A38 1.88575 -0.00000 -0.00002 -0.00001 -0.00003 1.88572 A39 1.97803 0.00000 -0.00001 0.00001 0.00000 1.97803 A40 2.12317 0.00003 -0.00006 0.00005 -0.00001 2.12316 A41 2.18180 -0.00003 0.00007 -0.00006 0.00001 2.18181 A42 1.93332 -0.00001 -0.00004 0.00000 -0.00004 1.93328 A43 2.10578 0.00001 0.00006 0.00002 0.00008 2.10586 A44 2.24315 0.00000 -0.00001 -0.00002 -0.00003 2.24312 A45 1.98889 0.00001 0.00005 -0.00002 0.00002 1.98892 A46 2.07664 -0.00000 -0.00003 0.00006 0.00003 2.07666 A47 2.21704 -0.00000 -0.00002 -0.00004 -0.00005 2.21698 A48 2.11764 0.00000 0.00003 -0.00003 -0.00001 2.11763 A49 2.08880 -0.00001 -0.00008 0.00003 -0.00005 2.08875 A50 2.07664 0.00000 0.00006 0.00000 0.00006 2.07670 A51 2.10949 -0.00000 -0.00001 -0.00001 -0.00002 2.10947 A52 2.09143 0.00000 -0.00005 0.00004 -0.00002 2.09141 A53 2.08209 0.00000 0.00007 -0.00003 0.00004 2.08213 A54 2.09292 -0.00000 -0.00003 0.00000 -0.00003 2.09289 A55 2.10395 0.00000 0.00003 -0.00001 0.00002 2.10397 A56 2.08629 0.00000 -0.00000 0.00001 0.00000 2.08629 A57 2.09583 -0.00000 0.00000 0.00001 0.00002 2.09584 A58 2.10113 -0.00000 -0.00003 -0.00003 -0.00006 2.10107 A59 2.08623 0.00001 0.00002 0.00002 0.00004 2.08627 A60 2.09904 -0.00000 0.00001 -0.00002 -0.00001 2.09903 A61 2.08612 -0.00000 -0.00007 0.00002 -0.00005 2.08608 A62 2.09801 0.00001 0.00006 -0.00000 0.00005 2.09806 A63 2.10204 -0.00000 -0.00005 0.00000 -0.00005 2.10199 A64 2.08985 -0.00001 0.00001 -0.00002 -0.00001 2.08984 A65 2.09110 0.00001 0.00004 0.00002 0.00006 2.09117 A66 2.10456 -0.00001 0.00000 -0.00005 -0.00004 2.10451 A67 2.13420 0.00002 -0.00000 0.00008 0.00008 2.13428 A68 2.04355 -0.00001 0.00000 -0.00003 -0.00003 2.04352 A69 2.09329 0.00001 -0.00000 0.00002 0.00002 2.09331 A70 2.08598 -0.00000 0.00001 -0.00000 0.00000 2.08598 A71 2.10383 -0.00000 -0.00000 -0.00002 -0.00002 2.10381 A72 2.07252 0.00000 0.00001 -0.00001 -0.00000 2.07252 A73 2.07505 -0.00000 -0.00000 0.00001 0.00000 2.07505 A74 2.13561 0.00000 -0.00000 0.00000 0.00000 2.13561 A75 2.06465 -0.00000 0.00000 -0.00001 -0.00001 2.06464 A76 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A77 2.12242 -0.00000 -0.00000 0.00000 -0.00000 2.12242 A78 2.08005 0.00000 0.00000 0.00001 0.00001 2.08006 A79 2.12264 -0.00000 0.00000 -0.00001 -0.00000 2.12263 A80 2.08050 -0.00000 -0.00000 -0.00000 -0.00000 2.08050 A81 2.07955 0.00001 -0.00002 0.00004 0.00002 2.07957 A82 2.05440 -0.00001 0.00002 -0.00005 -0.00003 2.05437 A83 2.14921 0.00000 0.00000 0.00001 0.00001 2.14922 A84 3.13914 0.00002 0.00009 0.00018 0.00028 3.13942 A85 3.14071 -0.00000 -0.00012 -0.00001 -0.00013 3.14058 D1 0.00533 0.00000 0.00016 -0.00016 -0.00000 0.00533 D2 3.12725 0.00001 0.00011 0.00027 0.00038 3.12763 D3 0.00293 -0.00000 -0.00019 0.00011 -0.00008 0.00285 D4 3.10185 0.00000 0.00012 0.00010 0.00022 3.10207 D5 0.97578 -0.00001 -0.00058 -0.00001 -0.00060 0.97518 D6 -1.15485 0.00001 -0.00057 0.00004 -0.00053 -1.15538 D7 3.02642 -0.00001 -0.00050 -0.00008 -0.00058 3.02584 D8 0.01983 -0.00001 -0.00013 -0.00005 -0.00018 0.01965 D9 3.02460 -0.00002 -0.00038 -0.00021 -0.00059 3.02401 D10 -0.02419 -0.00001 -0.00011 -0.00008 -0.00019 -0.02438 D11 3.12896 0.00000 0.00002 0.00003 0.00004 3.12901 D12 -3.01062 -0.00000 0.00017 0.00009 0.00026 -3.01036 D13 0.14254 0.00001 0.00030 0.00020 0.00050 0.14303 D14 -1.55145 0.00000 0.00014 0.00006 0.00019 -1.55125 D15 2.59797 0.00000 0.00025 -0.00003 0.00023 2.59820 D16 0.55461 -0.00001 0.00027 -0.00007 0.00020 0.55481 D17 1.42142 0.00000 -0.00017 -0.00013 -0.00030 1.42112 D18 -0.71234 0.00000 -0.00005 -0.00021 -0.00026 -0.71261 D19 -2.75571 -0.00001 -0.00004 -0.00025 -0.00029 -2.75600 D20 -0.01011 0.00003 0.00034 0.00017 0.00051 -0.00960 D21 3.12401 -0.00000 -0.00006 -0.00004 -0.00010 3.12392 D22 -0.00363 -0.00004 -0.00041 -0.00021 -0.00062 -0.00425 D23 -3.13761 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D24 0.01649 0.00003 0.00030 0.00017 0.00046 0.01695 D25 -3.13726 0.00001 0.00016 0.00005 0.00021 -3.13705 D26 -0.01213 0.00000 -0.00009 0.00017 0.00008 -0.01205 D27 -3.13327 -0.00001 -0.00004 -0.00028 -0.00032 -3.13359 D28 0.01464 -0.00000 -0.00006 -0.00008 -0.00014 0.01450 D29 -3.09189 0.00000 0.00010 -0.00009 0.00001 -3.09188 D30 0.71515 -0.00001 -0.00101 0.00004 -0.00098 0.71418 D31 2.84544 -0.00002 -0.00097 -0.00002 -0.00098 2.84445 D32 -1.31106 -0.00000 -0.00108 0.00012 -0.00097 -1.31203 D33 2.83766 -0.00000 -0.00113 0.00011 -0.00103 2.83663 D34 -1.31524 -0.00001 -0.00109 0.00005 -0.00104 -1.31628 D35 0.81145 0.00000 -0.00121 0.00019 -0.00102 0.81043 D36 -1.34594 0.00000 -0.00110 0.00015 -0.00095 -1.34689 D37 0.78435 -0.00001 -0.00106 0.00010 -0.00096 0.78339 D38 2.91104 0.00001 -0.00117 0.00023 -0.00094 2.91009 D39 -1.08876 -0.00001 -0.00042 0.00003 -0.00039 -1.08915 D40 1.05918 0.00000 -0.00032 0.00004 -0.00028 1.05889 D41 3.11677 -0.00001 -0.00042 -0.00003 -0.00046 3.11631 D42 3.06046 0.00001 -0.00055 0.00021 -0.00034 3.06012 D43 -1.07479 0.00002 -0.00044 0.00021 -0.00024 -1.07502 D44 0.98281 0.00000 -0.00055 0.00014 -0.00041 0.98240 D45 0.96109 -0.00000 -0.00047 0.00011 -0.00036 0.96073 D46 3.10903 0.00001 -0.00036 0.00011 -0.00025 3.10878 D47 -1.11656 -0.00000 -0.00047 0.00004 -0.00042 -1.11699 D48 -0.05910 0.00001 0.00000 0.00045 0.00046 -0.05864 D49 3.12887 0.00001 -0.00008 0.00033 0.00024 3.12911 D50 2.01533 0.00000 0.00017 0.00026 0.00043 2.01577 D51 -1.07989 0.00000 0.00008 0.00013 0.00022 -1.07967 D52 -2.15063 -0.00000 0.00003 0.00037 0.00040 -2.15023 D53 1.03733 0.00000 -0.00005 0.00024 0.00018 1.03752 D54 0.97216 -0.00001 -0.00032 -0.00030 -0.00062 0.97154 D55 3.07055 -0.00001 -0.00037 -0.00030 -0.00066 3.06989 D56 -1.11414 -0.00001 -0.00034 -0.00028 -0.00062 -1.11476 D57 -1.18215 0.00001 -0.00032 -0.00030 -0.00062 -1.18277 D58 0.91624 0.00001 -0.00037 -0.00029 -0.00066 0.91558 D59 3.01474 0.00001 -0.00034 -0.00027 -0.00061 3.01412 D60 3.04370 -0.00000 -0.00041 -0.00025 -0.00066 3.04304 D61 -1.14109 -0.00000 -0.00045 -0.00025 -0.00070 -1.14179 D62 0.95740 -0.00000 -0.00043 -0.00022 -0.00065 0.95675 D63 2.89884 -0.00000 0.00101 -0.00022 0.00079 2.89963 D64 -0.26481 0.00001 0.00096 0.00026 0.00122 -0.26359 D65 -1.23190 -0.00000 0.00103 -0.00018 0.00086 -1.23105 D66 1.88763 0.00000 0.00098 0.00031 0.00128 1.88892 D67 0.83646 0.00000 0.00116 -0.00018 0.00098 0.83744 D68 -2.32718 0.00001 0.00111 0.00030 0.00141 -2.32578 D69 -0.01030 0.00000 0.00019 -0.00005 0.00014 -0.01017 D70 3.09287 -0.00000 0.00000 -0.00003 -0.00002 3.09284 D71 -3.10497 -0.00000 -0.00015 -0.00004 -0.00019 -3.10516 D72 -0.00180 -0.00001 -0.00033 -0.00002 -0.00035 -0.00215 D73 -2.86735 -0.00000 -0.00009 -0.00001 -0.00011 -2.86745 D74 0.28980 -0.00000 -0.00023 0.00016 -0.00007 0.28973 D75 0.31439 0.00000 0.00009 -0.00003 0.00006 0.31445 D76 -2.81165 0.00000 -0.00004 0.00014 0.00010 -2.81155 D77 -3.12121 0.00000 0.00006 0.00006 0.00012 -3.12109 D78 0.04068 0.00000 0.00004 0.00005 0.00009 0.04077 D79 0.00493 0.00000 0.00020 -0.00012 0.00008 0.00501 D80 -3.11637 0.00000 0.00018 -0.00013 0.00005 -3.11631 D81 3.12196 -0.00000 -0.00005 -0.00008 -0.00013 3.12183 D82 0.00148 -0.00000 -0.00019 -0.00009 -0.00028 0.00120 D83 -0.00445 -0.00000 -0.00018 0.00009 -0.00009 -0.00454 D84 -3.12492 -0.00000 -0.00032 0.00008 -0.00024 -3.12516 D85 -0.00250 0.00000 -0.00006 0.00006 -0.00000 -0.00250 D86 -3.13565 -0.00000 0.00003 -0.00003 -0.00001 -3.13565 D87 3.11890 -0.00000 -0.00005 0.00007 0.00003 3.11893 D88 -0.01425 -0.00000 0.00005 -0.00002 0.00002 -0.01422 D89 -3.14072 -0.00000 0.00002 -0.00012 -0.00010 -3.14083 D90 -0.00046 -0.00000 -0.00008 0.00002 -0.00007 -0.00053 D91 -0.00749 -0.00000 -0.00007 -0.00002 -0.00010 -0.00759 D92 3.13278 -0.00000 -0.00018 0.00011 -0.00006 3.13271 D93 3.14118 0.00000 -0.00000 0.00009 0.00009 3.14127 D94 -0.00620 0.00000 -0.00002 0.00011 0.00010 -0.00611 D95 0.00092 0.00000 0.00010 -0.00004 0.00005 0.00098 D96 3.13672 0.00000 0.00008 -0.00002 0.00006 3.13678 D97 0.00156 -0.00000 0.00004 -0.00001 0.00003 0.00159 D98 3.12202 0.00000 0.00018 -0.00000 0.00018 3.12220 D99 -3.13420 -0.00000 0.00005 -0.00003 0.00002 -3.13418 D100 -0.01374 0.00000 0.00019 -0.00002 0.00017 -0.01357 D101 -3.09802 -0.00000 -0.00010 -0.00012 -0.00022 -3.09824 D102 0.02980 -0.00000 -0.00006 -0.00011 -0.00016 0.02963 D103 -0.00046 -0.00000 -0.00002 0.00000 -0.00002 -0.00047 D104 3.12735 -0.00000 0.00003 0.00002 0.00004 3.12740 D105 -0.03755 0.00000 0.00005 0.00012 0.00017 -0.03738 D106 3.09569 0.00000 0.00007 0.00016 0.00023 3.09592 D107 -3.13430 0.00000 -0.00003 -0.00001 -0.00004 -3.13434 D108 -0.00107 0.00000 -0.00002 0.00004 0.00002 -0.00104 D109 3.14072 0.00000 0.00001 0.00001 0.00002 3.14074 D110 0.00186 0.00000 0.00002 -0.00001 0.00001 0.00186 D111 0.01305 -0.00000 -0.00003 -0.00001 -0.00004 0.01301 D112 -3.12581 -0.00000 -0.00003 -0.00003 -0.00006 -3.12587 D113 -3.14055 0.00000 0.00003 -0.00004 -0.00001 -3.14056 D114 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D115 -0.00169 0.00000 0.00003 -0.00003 -0.00000 -0.00169 D116 3.13832 -0.00000 -0.00001 0.00001 0.00000 3.13833 D117 0.00016 -0.00000 -0.00006 0.00007 0.00001 0.00017 D118 3.14131 -0.00000 -0.00002 0.00002 0.00000 3.14131 D119 -3.13983 -0.00000 -0.00002 0.00003 0.00000 -3.13982 D120 0.00132 -0.00000 0.00002 -0.00002 -0.00000 0.00132 D121 3.13457 -0.00000 0.00007 -0.00003 0.00004 3.13461 D122 0.00122 -0.00000 0.00006 -0.00008 -0.00002 0.00121 D123 -0.00659 -0.00000 0.00003 0.00002 0.00005 -0.00654 D124 -3.13993 0.00000 0.00002 -0.00003 -0.00001 -3.13994 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.008896 0.000006 NO RMS Displacement 0.001535 0.000004 NO Predicted change in Energy=-1.257551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132380 7.207466 6.385000 2 9 0 -1.957474 11.068745 3.111512 3 9 0 2.023486 9.529347 -0.241174 4 8 0 0.866732 8.099565 4.170774 5 7 0 1.465950 10.549907 5.228309 6 7 0 2.297194 9.890131 6.078815 7 7 0 3.470729 11.316656 4.750341 8 7 0 -0.583159 7.483394 6.448994 9 7 0 3.964442 5.643221 12.276858 10 6 0 3.477525 10.397130 5.748362 11 6 0 2.188193 11.375133 4.440685 12 6 0 0.072854 10.182183 5.156543 13 6 0 -0.158843 9.058427 4.102874 14 6 0 -1.546146 8.380707 4.333174 15 6 0 -1.839019 7.353775 3.237143 16 6 0 -1.611766 7.733121 5.689410 17 6 0 -2.280608 6.641942 7.763839 18 6 0 -0.933288 6.875393 7.633650 19 6 0 3.132002 5.849269 11.482976 20 6 0 0.109634 6.589655 8.619222 21 6 0 -0.113184 5.698867 9.679435 22 6 0 0.872059 5.454020 10.620003 23 6 0 2.114375 6.099497 10.516792 24 6 0 2.345574 6.989035 9.456910 25 6 0 1.354965 7.230150 8.519025 26 6 0 -0.073673 9.674494 2.713556 27 6 0 0.941183 9.300007 1.831851 28 6 0 1.036908 9.907400 0.588092 29 6 0 0.152620 10.892328 0.172662 30 6 0 -0.863641 11.275224 1.041818 31 6 0 -0.957085 10.665403 2.281881 32 1 0 4.380066 10.091003 6.258867 33 1 0 1.735161 11.994151 3.676844 34 1 0 0.882209 7.782306 5.089179 35 1 0 -2.316525 9.160718 4.299219 36 1 0 -2.811238 6.210653 8.600797 37 1 0 -1.063616 5.177688 9.756888 38 1 0 0.696101 4.759692 11.435056 39 1 0 3.304414 7.491339 9.379828 40 1 0 1.535717 7.935028 7.710445 41 1 0 1.656370 8.544411 2.131621 42 1 0 0.263338 11.344512 -0.806165 43 1 0 -1.583987 12.039484 0.772521 44 1 0 -0.522328 11.064411 4.911257 45 1 0 -0.207548 9.840672 6.153236 46 1 0 -1.028073 6.622523 3.188628 47 1 0 -2.774889 6.823638 3.430895 48 1 0 -1.920694 7.839183 2.261510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196692 0.000000 3 F 8.710928 5.427549 0.000000 4 O 4.657417 4.232517 4.779921 0.000000 5 N 5.801249 4.058306 5.591747 2.735255 0.000000 6 N 6.063886 5.319419 6.336194 2.982109 1.360012 7 N 7.947239 5.675615 5.495836 4.179280 2.198976 8 N 2.564909 5.087462 7.465847 2.769862 3.884897 9 N 9.355518 12.186425 13.250299 9.018761 8.944276 10 C 7.366825 6.078096 6.224293 3.818879 2.083322 11 C 7.032660 4.364301 5.035262 3.542381 1.350179 12 C 4.542200 3.015025 5.776375 2.437064 1.442597 13 C 4.180440 2.873891 4.884166 1.405641 2.476100 14 C 2.846510 2.981140 5.914923 2.434624 3.818301 15 C 3.406346 3.718981 5.634780 2.957863 5.010271 16 C 1.752833 4.229830 7.184241 2.929759 4.197527 17 C 1.716546 6.430019 9.536381 4.994049 5.978110 18 C 2.550569 6.251631 8.820365 4.090254 5.004405 19 C 8.190027 11.100771 12.338051 7.978947 7.999538 20 C 3.985485 7.393920 9.529493 4.758332 5.387160 21 C 4.716430 8.681854 10.846954 6.088426 6.770434 22 C 6.086489 9.793305 11.657583 6.970760 7.442522 23 C 6.769618 9.803650 11.291854 6.769700 6.942238 24 C 6.284291 8.684718 10.030442 5.600312 5.597734 25 C 4.968988 7.412709 9.081537 4.461114 4.675673 26 C 5.377864 2.377186 3.626234 2.342700 3.075836 27 C 6.457849 3.628798 2.349768 2.630050 3.656987 28 C 7.633921 4.084445 1.343109 4.016570 4.704094 29 C 7.934897 3.622217 2.351408 4.928933 5.234659 30 C 7.088261 2.350051 3.609661 4.782192 4.845594 31 C 5.790063 1.360791 4.066968 3.671205 3.816526 32 H 8.047828 7.143264 6.936820 4.546370 3.124854 33 H 7.344346 3.848574 4.637807 4.020688 2.136669 34 H 4.257525 4.772383 5.724275 0.971782 2.831912 35 H 2.971750 2.275990 6.291800 3.357926 4.135235 36 H 2.450821 7.379852 10.609842 6.059749 6.963989 37 H 4.446280 8.925500 11.332625 6.593048 7.467762 38 H 6.793520 10.776223 12.682504 7.997104 8.523085 39 H 7.105061 8.931802 9.917558 5.783294 5.474478 40 H 4.906861 6.570597 8.124532 3.606091 3.606031 41 H 6.542995 4.515785 2.595194 2.231493 3.694286 42 H 8.964313 4.511790 2.590783 5.971908 6.204236 43 H 7.566099 2.559826 4.510236 5.751270 5.601339 44 H 4.884703 2.301900 5.948541 3.356801 2.078096 45 H 3.942351 3.717861 6.779596 2.848804 2.039387 46 H 3.871313 4.542975 5.433708 2.595486 5.079842 47 H 3.000310 4.334871 6.620374 3.928971 5.924567 48 H 4.344010 3.339750 4.967559 3.388632 5.255405 6 7 8 9 10 6 N 0.000000 7 N 2.275303 0.000000 8 N 3.771717 5.832095 0.000000 9 N 7.696213 9.438225 7.617802 0.000000 10 C 1.326435 1.357063 5.046771 8.090612 0.000000 11 C 2.213726 1.320683 5.182599 9.869928 2.080597 12 C 2.425607 3.605216 3.063372 9.297608 3.462403 13 C 3.260091 4.323495 2.857456 9.771342 4.209861 14 C 4.482955 5.827767 2.491828 10.048011 5.595176 15 C 5.622851 6.796147 3.451082 10.877619 6.620715 16 C 4.481551 6.289303 1.302829 8.880104 5.744676 17 C 5.860572 8.000750 2.306121 7.769519 7.163776 18 C 4.684247 6.887210 1.376832 6.860422 5.950816 19 C 6.799296 8.679599 6.466356 1.168614 7.327226 20 C 4.704490 6.972069 2.447166 5.397553 5.837928 21 C 6.028356 8.288544 3.720371 4.834949 7.100718 22 C 6.506341 8.693476 4.861412 3.513374 7.413210 23 C 5.839346 7.893694 5.073346 2.593987 6.562451 24 C 4.453114 6.492001 4.227224 3.519099 5.162340 25 C 3.730672 5.948022 2.847013 4.842419 4.712918 26 C 4.122194 4.405448 4.360504 11.136170 4.726865 27 C 4.497079 4.356955 5.190540 11.472155 4.793304 28 C 5.633530 5.023326 6.546037 12.782055 5.729296 29 C 6.362881 5.669660 7.180150 13.732978 6.510656 30 C 6.105793 5.704526 6.610159 13.463134 6.462842 31 C 5.060443 5.111062 5.256409 12.220609 5.635088 32 H 2.100267 2.145873 5.609757 7.494780 1.081161 33 H 3.242260 2.150254 5.779823 10.920817 3.142848 34 H 2.724791 4.393959 2.021323 8.107933 3.742659 35 H 4.998541 6.192244 3.231023 10.745513 6.099159 36 H 6.781963 8.964396 3.348800 7.729504 8.075365 37 H 6.857870 9.127581 4.060700 5.643433 7.995800 38 H 7.587767 9.766154 5.823733 3.488740 8.476764 39 H 4.203021 6.007734 4.868581 3.499136 4.654153 40 H 2.657911 4.893046 2.506964 5.657138 3.698964 41 H 4.219237 4.223142 4.978047 10.801386 4.453087 42 H 7.324940 6.415831 8.262089 14.743418 7.361409 43 H 6.916650 6.472688 7.347242 14.284503 7.285274 44 H 3.269836 4.004251 3.897695 10.186878 4.140632 45 H 2.506335 4.204327 2.405268 8.516034 3.748777 46 H 5.485238 6.686782 3.401327 10.415381 6.410952 47 H 6.491601 7.806145 3.787859 11.183158 7.565261 48 H 6.047213 6.881464 4.410284 11.822194 6.916791 11 12 13 14 15 11 C 0.000000 12 C 2.531845 0.000000 13 C 3.315090 1.557797 0.000000 14 C 4.787843 2.558206 1.561075 0.000000 15 C 5.817067 3.916535 2.545254 1.530244 0.000000 16 C 5.409553 3.019901 2.526761 1.504344 2.491819 17 C 7.308668 4.986991 4.872777 3.915635 4.603551 18 C 6.339269 4.252440 4.222769 3.678954 4.514252 19 C 9.001101 8.255682 8.694496 8.911393 9.745171 20 C 6.684413 4.989766 5.154058 4.931499 5.774764 21 C 8.059828 6.371129 6.510511 6.150459 6.871706 22 C 8.658854 7.269364 7.518475 7.344210 8.091083 23 C 8.047165 7.040483 7.420319 7.539262 8.378295 24 C 6.665218 5.818471 6.262602 6.582925 7.505288 25 C 5.874351 4.654523 5.013641 5.221262 6.173742 26 C 3.315296 2.499481 1.522169 2.542681 2.962487 27 C 3.559101 3.547648 2.534948 3.645344 3.673171 28 C 4.280441 4.677141 3.808447 4.798813 4.670057 29 C 4.753176 5.034852 4.348192 5.148195 5.087143 30 C 4.569023 4.359211 3.844606 4.435885 4.598759 31 C 3.880325 3.091594 2.556477 3.126441 3.557697 32 H 3.123953 4.446965 5.129933 6.461687 7.436413 33 H 1.082532 2.869843 3.519549 4.924909 5.873771 34 H 3.877440 2.533575 1.919653 2.612764 3.319451 35 H 5.021567 2.736335 2.169011 1.096837 2.149664 36 H 8.304980 5.996159 5.947801 4.951989 5.569625 37 H 8.788891 6.892003 6.917125 6.317344 6.916913 38 H 9.742260 8.319349 8.542303 8.281071 8.964478 39 H 6.381610 5.959846 6.503550 7.056035 8.012890 40 H 4.790760 3.702984 4.141030 4.593743 5.633572 41 H 3.691558 3.786815 2.728561 3.889698 3.854548 42 H 5.588868 6.077925 5.431674 6.202514 6.057576 43 H 5.303408 5.041264 4.691374 5.105520 5.300498 44 H 2.768557 1.092123 2.193075 2.929958 4.278452 45 H 3.320689 1.090254 2.195055 2.689976 4.165327 46 H 5.873612 4.213776 2.743179 2.160925 1.093031 47 H 6.809403 4.729411 3.505643 2.179078 1.092903 48 H 5.842491 4.224346 2.825119 2.173781 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.437473 0.000000 18 C 2.230717 1.373579 0.000000 19 C 7.721246 6.614882 5.691821 0.000000 20 C 3.585321 2.539226 1.463108 4.228944 0.000000 21 C 4.722736 3.042470 2.498403 3.715726 1.402569 22 C 5.972807 4.416802 3.768008 2.451181 2.423650 23 C 6.313198 5.214295 4.266471 1.425374 2.803571 24 C 5.514368 4.938473 3.753415 2.454074 2.420879 25 C 4.130520 3.759479 2.479081 3.721519 1.403967 26 C 3.871740 6.290651 5.725490 10.090165 6.665338 27 C 4.883999 7.254910 6.561498 10.481007 7.355670 28 C 6.145439 8.553390 7.919257 11.813398 8.738783 29 C 6.597588 9.033956 8.542910 12.737048 9.479411 30 C 5.891206 8.286174 7.925630 12.426743 8.962080 31 C 4.542922 6.927612 6.557909 11.161359 7.609961 32 H 6.464204 7.650198 6.360967 6.844070 6.005606 33 H 5.780028 7.840667 6.998472 10.032270 7.501868 34 H 2.565659 4.296236 3.254666 7.048323 3.805325 35 H 2.113611 4.283587 4.272527 9.605130 5.582028 36 H 3.497544 1.080776 2.214486 6.615109 2.945416 37 H 4.834778 2.756330 2.721641 4.586242 2.159734 38 H 6.868768 5.087385 4.645620 2.668912 3.409051 39 H 6.151949 5.875829 4.624570 2.673827 3.405610 40 H 3.745931 4.029796 2.687882 4.596793 2.160930 41 H 4.898650 7.130292 6.305892 9.843227 6.949995 42 H 7.664898 10.101029 9.624729 13.764081 10.557945 43 H 6.536156 8.859869 8.611988 13.239078 9.702562 44 H 3.590250 5.548604 5.012802 9.150920 5.845667 45 H 2.574633 4.138054 3.392816 7.449162 4.092774 46 H 2.797863 4.743604 4.453217 9.311303 5.548586 47 H 2.698315 4.364829 4.588826 10.033782 5.940872 48 H 3.443426 5.642566 5.546508 10.701632 6.789996 21 22 23 24 25 21 C 0.000000 22 C 1.383952 0.000000 23 C 2.413232 1.403795 0.000000 24 C 2.785595 2.424933 1.402883 0.000000 25 C 2.418024 2.793196 2.417882 1.385306 0.000000 26 C 8.020638 9.012142 8.857689 7.650965 6.459047 27 C 8.698532 9.593122 9.329943 8.090391 7.012404 28 C 10.083996 10.977204 10.688318 9.427905 8.376665 29 C 10.836116 11.799988 11.568092 10.307377 9.193419 30 C 10.308607 11.341988 11.199637 9.974179 8.785981 31 C 8.949997 10.001427 9.904298 8.712306 7.486554 32 H 7.154050 7.268234 6.260623 4.897840 4.737512 33 H 8.892585 9.577354 9.037458 7.670264 6.803452 34 H 5.138285 6.000919 5.814556 4.674162 3.506026 35 H 6.766524 7.991182 8.225701 7.283759 5.917237 36 H 2.950403 4.268063 5.286308 5.285028 4.289908 37 H 1.086714 2.137326 3.395116 3.872149 3.405061 38 H 2.149232 1.085064 2.156336 3.406434 3.878209 39 H 3.870749 3.406619 2.155482 1.085185 2.146987 40 H 3.405321 3.880898 3.402882 2.144973 1.087807 41 H 8.258204 9.067430 8.746340 7.520243 6.528174 42 H 11.914817 12.869566 12.615303 11.341807 10.250794 43 H 11.031763 12.098488 11.996339 10.787359 9.579951 44 H 7.189714 8.124690 7.938803 6.745110 5.589434 45 H 5.440361 6.352973 6.199059 5.056137 3.853988 46 H 6.619723 7.758945 7.990652 7.127915 5.870367 47 H 6.884333 8.176757 8.639399 7.909447 6.565821 48 H 7.929290 9.129779 9.351896 8.408185 7.089242 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409405 1.387454 0.000000 29 C 2.826742 2.431096 1.387311 0.000000 30 C 2.445628 2.789807 2.385140 1.390980 0.000000 31 C 1.395944 2.381229 2.723875 2.394106 1.385053 32 H 5.707758 5.661277 6.585447 7.453544 7.491091 33 H 3.095256 3.360478 3.792423 3.999718 3.770144 34 H 3.183971 3.594033 4.979934 5.863163 5.624020 35 H 2.794401 4.089005 5.057223 5.111127 4.146405 36 H 7.358809 8.333271 9.626921 10.086427 9.304901 37 H 8.414855 9.155269 10.528495 11.224693 10.638251 38 H 10.040538 10.625256 12.011315 12.835347 12.365450 39 H 7.785681 8.113452 9.395402 10.308853 10.060462 40 H 5.530351 6.064199 7.407225 8.214424 7.834821 41 H 2.146808 1.082719 2.150339 3.407566 3.872398 42 H 3.910367 3.405672 2.146544 1.083896 2.165622 43 H 3.412015 3.873422 3.383620 2.166010 1.084211 44 H 2.638759 3.838975 4.739161 4.789515 3.890179 45 H 3.446293 4.504028 5.702978 6.083007 5.349299 46 H 3.232816 3.589949 4.670905 5.359228 5.126740 47 H 3.992308 4.743262 5.667532 5.978346 5.401590 48 H 2.642764 3.241752 3.978098 4.240709 3.796234 31 32 33 34 35 31 C 0.000000 32 H 6.680683 0.000000 33 H 3.310541 4.157443 0.000000 34 H 4.424496 4.351236 4.523478 0.000000 35 H 2.860385 7.039174 4.983157 3.571547 0.000000 36 H 7.950559 8.500388 8.852339 5.333208 5.239389 37 H 9.273731 8.124684 9.553233 5.688390 6.871715 38 H 11.017761 8.293817 10.658653 7.031429 8.908710 39 H 8.866561 4.201866 7.433835 4.935729 7.758504 40 H 6.567976 3.853002 5.725923 2.705815 5.289475 41 H 3.369173 5.181180 3.780823 3.150758 4.567517 42 H 3.389196 8.272449 4.762947 6.915735 6.122874 43 H 2.135246 8.334656 4.410656 6.545168 4.611020 44 H 2.694780 5.176585 2.735772 3.574436 2.686593 45 H 4.028570 4.595652 3.813674 2.560596 2.889204 46 H 4.143924 7.120722 6.060379 2.933661 3.055479 47 H 4.402704 8.358617 6.865511 4.128355 2.534960 48 H 2.986047 7.794173 5.712460 3.981860 2.460771 36 37 38 39 40 36 H 0.000000 37 H 2.336182 0.000000 38 H 4.737060 2.467300 0.000000 39 H 6.296686 4.957302 4.299902 0.000000 40 H 4.760485 4.306668 4.965928 2.472244 0.000000 41 H 8.200987 8.768001 10.089604 7.507431 5.613304 42 H 11.149012 12.303195 13.906640 11.307057 9.261543 43 H 9.836836 11.316974 13.110447 10.893477 8.643721 44 H 6.512357 7.643732 9.153907 6.883236 4.675900 45 H 5.093800 5.955046 7.384481 5.316403 3.015850 46 H 5.713220 6.725388 8.628237 7.606329 5.361205 47 H 5.206243 6.756908 8.965168 8.531914 6.175036 48 H 6.605432 7.999927 10.024212 8.837036 6.453438 41 42 43 44 45 41 H 0.000000 42 H 4.290885 0.000000 43 H 4.956067 2.527418 0.000000 44 H 4.338606 5.777944 4.382582 0.000000 45 H 4.618210 7.135582 5.973396 1.771761 0.000000 46 H 3.466576 6.318488 5.957356 4.790991 4.451813 47 H 4.928005 6.900855 5.974132 5.024904 4.806753 48 H 3.648234 5.144702 4.469116 4.402123 4.699613 46 47 48 46 H 0.000000 47 H 1.774967 0.000000 48 H 1.771040 1.768740 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363505 0.0799844 0.0657327 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.3594567053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.3546717419 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.001735 -0.000539 0.000500 Rot= 1.000000 0.000016 0.000018 -0.000041 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. SCF Done: E(RM06L) = -1795.27607289 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022865 -0.000007095 -0.000000055 2 9 -0.000000839 -0.000004702 0.000004470 3 9 -0.000002301 0.000008187 0.000000543 4 8 -0.000003736 0.000004762 0.000009206 5 7 -0.000001733 0.000016257 -0.000000036 6 7 -0.000006600 -0.000006612 0.000001323 7 7 0.000002780 -0.000007619 0.000002884 8 7 0.000007832 -0.000006548 -0.000000153 9 7 0.000010017 0.000000170 -0.000001720 10 6 0.000002953 0.000020393 0.000003478 11 6 -0.000019808 0.000000021 -0.000001632 12 6 -0.000007990 0.000001209 -0.000001955 13 6 0.000014832 -0.000007249 -0.000010843 14 6 -0.000010936 -0.000000089 0.000003037 15 6 0.000008577 0.000002903 -0.000001047 16 6 -0.000019028 -0.000009256 0.000004991 17 6 -0.000002759 -0.000007576 0.000002562 18 6 0.000011158 -0.000003400 -0.000004698 19 6 0.000002203 0.000002941 -0.000004467 20 6 -0.000004493 0.000003059 -0.000009793 21 6 0.000004908 -0.000001057 -0.000005040 22 6 0.000008504 -0.000003680 -0.000005949 23 6 0.000005026 -0.000003497 0.000004189 24 6 0.000003997 0.000001367 -0.000003767 25 6 0.000008287 -0.000005496 0.000005410 26 6 -0.000009912 0.000002831 0.000005772 27 6 -0.000003136 0.000006061 -0.000000473 28 6 -0.000002323 0.000004856 0.000001349 29 6 -0.000005649 0.000004486 0.000000507 30 6 -0.000003508 0.000001348 0.000002116 31 6 -0.000008171 -0.000003194 0.000007316 32 1 -0.000001626 0.000006716 0.000001802 33 1 -0.000006146 0.000007332 0.000006064 34 1 0.000006193 0.000004421 -0.000000829 35 1 -0.000001005 -0.000004436 -0.000000810 36 1 0.000002668 -0.000009999 -0.000001681 37 1 0.000007831 -0.000010241 -0.000000610 38 1 0.000007892 -0.000004221 -0.000002779 39 1 0.000001402 0.000002302 -0.000003356 40 1 -0.000001733 0.000003209 -0.000004471 41 1 0.000000611 0.000006392 -0.000001107 42 1 -0.000006724 0.000005357 0.000002292 43 1 -0.000007811 0.000000183 0.000003570 44 1 -0.000009058 -0.000000329 -0.000000531 45 1 -0.000001224 -0.000004626 -0.000000546 46 1 0.000003006 -0.000000621 -0.000001698 47 1 0.000004040 -0.000004504 -0.000001170 48 1 0.000000666 -0.000000717 -0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022865 RMS 0.000006263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012608 RMS 0.000003357 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities 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 DE= -1.27D-07 DEPred=-1.26D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.11D-03 DXMaxT set to 2.38D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 0 ITU= 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00130 0.00307 0.00402 0.00664 0.00994 Eigenvalues --- 0.01022 0.01337 0.01405 0.01589 0.01729 Eigenvalues --- 0.01842 0.01937 0.01989 0.02055 0.02091 Eigenvalues --- 0.02141 0.02153 0.02163 0.02168 0.02186 Eigenvalues --- 0.02215 0.02220 0.02228 0.02231 0.02248 Eigenvalues --- 0.02250 0.02255 0.02284 0.02309 0.02448 Eigenvalues --- 0.02462 0.02588 0.03075 0.03401 0.04219 Eigenvalues --- 0.04604 0.04925 0.05277 0.05460 0.05547 Eigenvalues --- 0.05679 0.05830 0.05920 0.06673 0.07260 Eigenvalues --- 0.08180 0.08443 0.09108 0.09673 0.12795 Eigenvalues --- 0.15422 0.15501 0.15938 0.15981 0.15987 Eigenvalues --- 0.15999 0.16002 0.16009 0.16016 0.16035 Eigenvalues --- 0.16046 0.16193 0.16334 0.17572 0.18502 Eigenvalues --- 0.19455 0.20197 0.20372 0.21124 0.22292 Eigenvalues --- 0.22473 0.23054 0.23284 0.23521 0.23557 Eigenvalues --- 0.24109 0.24589 0.24818 0.25038 0.25243 Eigenvalues --- 0.25873 0.25910 0.26384 0.26885 0.27909 Eigenvalues --- 0.28627 0.29264 0.30062 0.31364 0.32465 Eigenvalues --- 0.32956 0.34185 0.34441 0.34512 0.34579 Eigenvalues --- 0.34713 0.34803 0.35285 0.35349 0.35403 Eigenvalues --- 0.35404 0.35446 0.35519 0.35549 0.35698 Eigenvalues --- 0.35909 0.36001 0.36696 0.37361 0.38461 Eigenvalues --- 0.39871 0.41607 0.41782 0.42534 0.43661 Eigenvalues --- 0.44731 0.45220 0.45401 0.45784 0.46358 Eigenvalues --- 0.46671 0.46949 0.47180 0.47543 0.47755 Eigenvalues --- 0.48205 0.48573 0.49013 0.50459 0.52547 Eigenvalues --- 0.53091 0.53529 0.56531 0.57718 0.58018 Eigenvalues --- 0.62014 0.66558 1.22674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.06782012D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96973 0.08099 -0.07884 0.00027 0.01861 RFO-DIIS coefs: 0.01307 0.00403 -0.00369 -0.00493 0.00075 Iteration 1 RMS(Cart)= 0.00051849 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31237 -0.00001 -0.00000 -0.00003 -0.00003 3.31234 R2 3.24380 -0.00000 0.00000 -0.00002 -0.00002 3.24378 R3 2.57152 -0.00000 -0.00000 -0.00000 -0.00001 2.57152 R4 2.53811 0.00000 0.00000 -0.00000 0.00000 2.53811 R5 2.65628 -0.00000 -0.00002 -0.00001 -0.00003 2.65625 R6 1.83640 -0.00000 0.00000 -0.00001 -0.00001 1.83640 R7 2.57005 0.00001 0.00001 0.00001 0.00002 2.57007 R8 2.55147 -0.00001 -0.00001 -0.00001 -0.00001 2.55146 R9 2.72611 0.00000 0.00000 0.00001 0.00001 2.72612 R10 2.50660 0.00001 0.00001 0.00000 0.00001 2.50661 R11 2.56448 -0.00001 -0.00001 -0.00001 -0.00002 2.56446 R12 2.49573 0.00001 0.00001 0.00001 0.00002 2.49575 R13 2.46199 -0.00000 -0.00000 0.00000 -0.00000 2.46199 R14 2.60183 -0.00000 -0.00001 0.00000 -0.00001 2.60183 R15 2.20836 0.00000 -0.00000 0.00000 0.00000 2.20836 R16 2.04310 0.00000 0.00000 0.00000 0.00001 2.04310 R17 2.04569 -0.00000 -0.00000 -0.00000 -0.00001 2.04568 R18 2.94381 -0.00000 0.00004 -0.00003 0.00001 2.94382 R19 2.06381 0.00000 -0.00001 0.00002 0.00001 2.06382 R20 2.06028 -0.00000 -0.00000 0.00001 0.00000 2.06028 R21 2.95000 0.00001 0.00001 0.00000 0.00002 2.95002 R22 2.87648 -0.00001 0.00000 -0.00003 -0.00003 2.87645 R23 2.89174 -0.00000 -0.00001 -0.00001 -0.00002 2.89172 R24 2.84280 0.00000 0.00001 0.00000 0.00001 2.84281 R25 2.07272 -0.00000 0.00001 -0.00001 0.00000 2.07273 R26 2.06553 -0.00000 0.00000 -0.00000 0.00000 2.06553 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59569 0.00000 0.00000 0.00001 0.00001 2.59570 R30 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R31 2.76487 -0.00001 -0.00000 -0.00002 -0.00002 2.76485 R32 2.69357 -0.00000 -0.00000 -0.00000 -0.00000 2.69356 R33 2.65047 0.00000 -0.00000 0.00000 0.00000 2.65048 R34 2.65311 -0.00000 -0.00000 -0.00000 -0.00000 2.65311 R35 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R36 2.05359 0.00000 0.00000 0.00000 0.00000 2.05360 R37 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R38 2.05047 0.00000 -0.00000 0.00000 0.00000 2.05048 R39 2.65106 0.00000 0.00000 0.00001 0.00001 2.65107 R40 2.61785 -0.00000 0.00000 -0.00001 -0.00001 2.61784 R41 2.05070 -0.00000 -0.00000 0.00000 -0.00000 2.05070 R42 2.05566 0.00000 0.00000 0.00001 0.00002 2.05567 R43 2.63722 0.00000 0.00000 -0.00000 -0.00000 2.63722 R44 2.63795 -0.00001 -0.00000 -0.00001 -0.00002 2.63794 R45 2.62191 0.00000 0.00000 -0.00000 0.00000 2.62191 R46 2.04604 -0.00000 -0.00000 0.00001 0.00000 2.04604 R47 2.62164 0.00000 -0.00000 0.00001 0.00000 2.62164 R48 2.62857 0.00000 -0.00000 0.00000 0.00000 2.62858 R49 2.04827 0.00000 0.00000 -0.00000 -0.00000 2.04827 R50 2.61737 0.00000 -0.00000 0.00000 -0.00000 2.61737 R51 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 A1 1.55789 0.00001 0.00000 0.00002 0.00002 1.55791 A2 1.85456 0.00000 0.00002 0.00000 0.00002 1.85458 A3 1.91173 0.00000 -0.00001 0.00000 -0.00001 1.91172 A4 2.09172 -0.00001 -0.00000 -0.00003 -0.00004 2.09168 A5 2.26966 0.00001 -0.00002 0.00002 -0.00000 2.26966 A6 1.77487 0.00000 0.00001 0.00000 0.00001 1.77488 A7 1.77961 0.00000 0.00000 0.00002 0.00002 1.77963 A8 1.96657 -0.00000 0.00001 -0.00002 -0.00001 1.96656 A9 2.02389 -0.00000 -0.00000 -0.00001 -0.00002 2.02388 A10 2.11411 0.00000 -0.00000 0.00001 0.00000 2.11412 A11 2.14515 0.00000 0.00001 0.00001 0.00001 2.14516 A12 1.93439 -0.00000 0.00001 -0.00001 -0.00001 1.93438 A13 2.13797 0.00000 -0.00000 0.00002 0.00002 2.13798 A14 2.21076 -0.00000 -0.00000 -0.00001 -0.00001 2.21075 A15 1.94031 -0.00001 -0.00002 -0.00003 -0.00005 1.94026 A16 1.90873 0.00001 -0.00001 0.00005 0.00004 1.90876 A17 1.85744 0.00000 0.00002 -0.00002 0.00001 1.85744 A18 1.92812 -0.00000 -0.00002 0.00002 0.00000 1.92812 A19 1.93277 0.00000 0.00004 -0.00005 -0.00001 1.93276 A20 1.89462 0.00000 -0.00000 0.00002 0.00002 1.89464 A21 1.92933 -0.00001 0.00004 -0.00002 0.00002 1.92934 A22 1.92317 0.00000 0.00000 0.00003 0.00003 1.92319 A23 1.85392 0.00001 0.00002 0.00001 0.00003 1.85395 A24 1.92364 0.00000 -0.00002 -0.00001 -0.00003 1.92361 A25 1.89343 -0.00000 -0.00002 0.00001 -0.00001 1.89343 A26 1.93915 -0.00001 -0.00002 -0.00002 -0.00004 1.93912 A27 1.93453 -0.00001 -0.00001 -0.00005 -0.00006 1.93447 A28 1.93762 0.00000 -0.00002 0.00003 0.00001 1.93763 A29 1.88691 0.00000 -0.00002 0.00001 -0.00000 1.88691 A30 1.92676 0.00000 0.00004 0.00000 0.00004 1.92680 A31 1.89721 0.00000 0.00001 -0.00000 0.00001 1.89721 A32 1.87906 0.00000 -0.00000 0.00002 0.00001 1.87907 A33 1.91640 0.00000 -0.00001 0.00000 -0.00001 1.91639 A34 1.94168 0.00000 0.00002 -0.00001 0.00001 1.94169 A35 1.93443 -0.00000 0.00000 0.00001 0.00001 1.93444 A36 1.89512 -0.00000 -0.00001 -0.00000 -0.00001 1.89511 A37 1.88915 0.00000 0.00000 0.00001 0.00001 1.88915 A38 1.88572 0.00000 -0.00001 0.00000 -0.00001 1.88571 A39 1.97803 -0.00000 -0.00001 0.00000 -0.00001 1.97803 A40 2.12316 0.00001 -0.00001 0.00000 -0.00001 2.12315 A41 2.18181 -0.00001 0.00002 -0.00000 0.00002 2.18183 A42 1.93328 -0.00001 -0.00001 -0.00002 -0.00003 1.93326 A43 2.10586 0.00000 0.00000 -0.00000 -0.00000 2.10586 A44 2.24312 0.00001 0.00000 0.00003 0.00003 2.24315 A45 1.98892 0.00000 0.00000 0.00002 0.00002 1.98893 A46 2.07666 -0.00001 -0.00002 0.00000 -0.00002 2.07665 A47 2.21698 0.00000 0.00002 -0.00002 0.00000 2.21699 A48 2.11763 0.00001 0.00001 0.00001 0.00002 2.11765 A49 2.08875 -0.00000 -0.00002 -0.00000 -0.00002 2.08873 A50 2.07670 -0.00000 0.00000 -0.00001 -0.00000 2.07670 A51 2.10947 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A52 2.09141 0.00000 0.00000 0.00002 0.00003 2.09144 A53 2.08213 -0.00000 -0.00000 -0.00002 -0.00002 2.08210 A54 2.09289 0.00000 0.00000 0.00001 0.00001 2.09290 A55 2.10397 -0.00000 -0.00000 -0.00000 -0.00000 2.10397 A56 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A57 2.09584 0.00000 0.00001 0.00001 0.00002 2.09586 A58 2.10107 -0.00000 -0.00001 -0.00000 -0.00001 2.10106 A59 2.08627 -0.00000 0.00000 -0.00001 -0.00001 2.08626 A60 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A61 2.08608 0.00000 -0.00001 0.00002 0.00001 2.08609 A62 2.09806 -0.00000 0.00001 -0.00002 -0.00001 2.09805 A63 2.10199 0.00000 -0.00000 0.00001 0.00000 2.10200 A64 2.08984 -0.00001 -0.00001 -0.00002 -0.00002 2.08981 A65 2.09117 0.00000 0.00001 0.00001 0.00002 2.09119 A66 2.10451 0.00001 0.00002 0.00001 0.00003 2.10454 A67 2.13428 -0.00001 -0.00001 -0.00002 -0.00003 2.13425 A68 2.04352 0.00000 -0.00000 0.00001 0.00001 2.04353 A69 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A70 2.08598 0.00000 0.00001 0.00000 0.00001 2.08599 A71 2.10381 -0.00000 -0.00001 -0.00000 -0.00001 2.10380 A72 2.07252 0.00000 0.00000 -0.00000 -0.00000 2.07251 A73 2.07505 0.00000 -0.00000 0.00001 0.00001 2.07506 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-0.00004 -0.00021 -1.14200 D62 0.95675 -0.00000 -0.00017 -0.00004 -0.00021 0.95654 D63 2.89963 0.00000 0.00047 -0.00005 0.00042 2.90005 D64 -0.26359 0.00000 0.00050 0.00002 0.00052 -0.26308 D65 -1.23105 -0.00000 0.00048 -0.00010 0.00038 -1.23067 D66 1.88892 -0.00000 0.00050 -0.00003 0.00048 1.88939 D67 0.83744 -0.00000 0.00050 -0.00009 0.00042 0.83786 D68 -2.32578 -0.00000 0.00053 -0.00002 0.00051 -2.32526 D69 -0.01017 0.00000 0.00000 0.00005 0.00005 -0.01012 D70 3.09284 0.00000 -0.00000 0.00004 0.00004 3.09288 D71 -3.10516 -0.00000 -0.00005 0.00002 -0.00003 -3.10519 D72 -0.00215 -0.00000 -0.00006 0.00002 -0.00004 -0.00220 D73 -2.86745 0.00000 -0.00018 0.00006 -0.00012 -2.86757 D74 0.28973 -0.00000 -0.00020 0.00005 -0.00015 0.28959 D75 0.31445 0.00000 -0.00017 0.00007 -0.00011 0.31434 D76 -2.81155 -0.00000 -0.00019 0.00005 -0.00014 -2.81169 D77 -3.12109 -0.00000 0.00001 -0.00002 -0.00001 -3.12110 D78 0.04077 0.00000 0.00001 0.00000 0.00001 0.04078 D79 0.00501 0.00000 0.00003 -0.00001 0.00002 0.00503 D80 -3.11631 0.00000 0.00003 0.00002 0.00004 -3.11627 D81 3.12183 0.00000 -0.00001 0.00002 0.00001 3.12184 D82 0.00120 0.00000 -0.00003 0.00004 0.00002 0.00122 D83 -0.00454 -0.00000 -0.00003 0.00001 -0.00002 -0.00456 D84 -3.12516 -0.00000 -0.00004 0.00003 -0.00001 -3.12517 D85 -0.00250 0.00000 -0.00001 0.00001 0.00000 -0.00250 D86 -3.13565 -0.00000 -0.00001 -0.00000 -0.00001 -3.13566 D87 3.11893 -0.00000 -0.00000 -0.00001 -0.00002 3.11891 D88 -0.01422 -0.00000 -0.00000 -0.00002 -0.00003 -0.01425 D89 -3.14083 0.00000 -0.00001 0.00002 0.00001 -3.14081 D90 -0.00053 -0.00000 -0.00001 -0.00002 -0.00003 -0.00055 D91 -0.00759 0.00000 -0.00001 0.00004 0.00002 -0.00756 D92 3.13271 -0.00000 -0.00002 -0.00000 -0.00002 3.13269 D93 3.14127 -0.00000 0.00001 -0.00002 -0.00001 3.14126 D94 -0.00611 -0.00000 0.00002 -0.00002 -0.00000 -0.00611 D95 0.00098 0.00000 0.00002 0.00002 0.00003 0.00101 D96 3.13678 0.00000 0.00002 0.00002 0.00004 3.13682 D97 0.00159 -0.00000 0.00000 -0.00002 -0.00001 0.00158 D98 3.12220 -0.00000 0.00002 -0.00004 -0.00001 3.12218 D99 -3.13418 -0.00000 0.00000 -0.00002 -0.00002 -3.13419 D100 -0.01357 -0.00000 0.00002 -0.00004 -0.00002 -0.01359 D101 -3.09824 -0.00000 -0.00007 -0.00000 -0.00007 -3.09831 D102 0.02963 -0.00000 -0.00004 -0.00001 -0.00006 0.02958 D103 -0.00047 -0.00000 -0.00002 0.00000 -0.00001 -0.00049 D104 3.12740 -0.00000 0.00000 -0.00001 -0.00000 3.12740 D105 -0.03738 0.00000 0.00005 0.00004 0.00010 -0.03728 D106 3.09592 0.00000 0.00007 -0.00000 0.00006 3.09598 D107 -3.13434 0.00000 0.00001 0.00003 0.00004 -3.13430 D108 -0.00104 0.00000 0.00002 -0.00001 0.00001 -0.00104 D109 3.14074 0.00000 0.00001 -0.00000 0.00000 3.14074 D110 0.00186 0.00000 0.00001 -0.00001 -0.00000 0.00186 D111 0.01301 0.00000 -0.00002 0.00001 -0.00001 0.01300 D112 -3.12587 0.00000 -0.00002 0.00000 -0.00001 -3.12588 D113 -3.14056 0.00000 0.00001 0.00001 0.00002 -3.14054 D114 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00054 D115 -0.00169 0.00000 0.00001 0.00001 0.00002 -0.00167 D116 3.13833 -0.00000 0.00000 0.00000 0.00001 3.13833 D117 0.00017 -0.00000 -0.00001 -0.00002 -0.00003 0.00014 D118 3.14131 -0.00000 -0.00001 -0.00001 -0.00002 3.14129 D119 -3.13982 -0.00000 -0.00000 -0.00001 -0.00001 -3.13984 D120 0.00132 -0.00000 -0.00000 -0.00001 -0.00001 0.00131 D121 3.13461 -0.00000 0.00001 -0.00003 -0.00002 3.13459 D122 0.00121 0.00000 -0.00000 0.00002 0.00001 0.00122 D123 -0.00654 -0.00000 0.00000 -0.00003 -0.00003 -0.00656 D124 -3.13994 0.00000 -0.00001 0.00001 0.00001 -3.13994 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002992 0.000006 NO RMS Displacement 0.000518 0.000004 NO Predicted change in Energy=-1.493183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132223 7.206725 6.384619 2 9 0 -1.957440 11.068867 3.111642 3 9 0 2.023179 9.529260 -0.241353 4 8 0 0.866704 8.099710 4.170815 5 7 0 1.465966 10.549671 5.228649 6 7 0 2.296787 9.889507 6.079285 7 7 0 3.471192 11.315398 4.750925 8 7 0 -0.583125 7.483527 6.448966 9 7 0 3.964596 5.644133 12.276903 10 6 0 3.477411 10.395956 5.749012 11 6 0 2.188719 11.374491 4.441080 12 6 0 0.072776 10.182355 5.156503 13 6 0 -0.158867 9.058547 4.102867 14 6 0 -1.546194 8.380857 4.333170 15 6 0 -1.839165 7.354209 3.236916 16 6 0 -1.611723 7.732987 5.689283 17 6 0 -2.280462 6.641353 7.763515 18 6 0 -0.933200 6.875256 7.633496 19 6 0 3.132109 5.850009 11.483026 20 6 0 0.109705 6.589738 8.619133 21 6 0 -0.112947 5.698847 9.679296 22 6 0 0.872304 5.454217 10.619912 23 6 0 2.114461 6.100017 10.516809 24 6 0 2.345501 6.989635 9.456956 25 6 0 1.354886 7.230537 8.519026 26 6 0 -0.073728 9.674575 2.713545 27 6 0 0.941052 9.300037 1.831776 28 6 0 1.036673 9.907363 0.587976 29 6 0 0.152347 10.892271 0.172571 30 6 0 -0.863822 11.275229 1.041809 31 6 0 -0.957164 10.665467 2.281909 32 1 0 4.379733 10.089420 6.259666 33 1 0 1.736106 11.993730 3.677175 34 1 0 0.882372 7.782680 5.089293 35 1 0 -2.316529 9.160922 4.299437 36 1 0 -2.811065 6.209759 8.600335 37 1 0 -1.063235 5.177391 9.756684 38 1 0 0.696471 4.759815 11.434929 39 1 0 3.304225 7.492169 9.379920 40 1 0 1.535490 7.935487 7.710466 41 1 0 1.656262 8.544448 2.131515 42 1 0 0.262974 11.344401 -0.806291 43 1 0 -1.584181 12.039489 0.772545 44 1 0 -0.522100 11.064715 4.910933 45 1 0 -0.208025 9.840999 6.153138 46 1 0 -1.028157 6.623044 3.188066 47 1 0 -2.774944 6.823919 3.430683 48 1 0 -1.921064 7.839870 2.261427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196983 0.000000 3 F 8.710674 5.427550 0.000000 4 O 4.657227 4.232438 4.779987 0.000000 5 N 5.801284 4.058447 5.592195 2.735038 0.000000 6 N 6.063390 5.319421 6.336806 2.981739 1.360023 7 N 7.947027 5.676097 5.496351 4.178581 2.198975 8 N 2.564889 5.087351 7.465804 2.769776 3.884481 9 N 9.355509 12.186068 13.250285 9.018617 8.943452 10 C 7.366305 6.078334 6.224985 3.818277 2.083343 11 C 7.032783 4.364797 5.035620 3.541886 1.350172 12 C 4.542539 3.014820 5.776457 2.437070 1.442603 13 C 4.180488 2.873809 4.884173 1.405625 2.476069 14 C 2.846492 2.981048 5.914856 2.434642 3.818212 15 C 3.406139 3.718651 5.634439 2.957983 5.010176 16 C 1.752816 4.229875 7.184118 2.929647 4.197388 17 C 1.716536 6.430175 9.536208 4.993892 5.977978 18 C 2.550542 6.251608 8.820270 4.090122 5.004059 19 C 8.190011 11.100452 12.338058 7.978824 7.998755 20 C 3.985451 7.393790 9.529448 4.758213 5.386640 21 C 4.716420 8.681782 10.846861 6.088285 6.769913 22 C 6.086479 9.793153 11.657511 6.970618 7.441894 23 C 6.769600 9.803385 11.291860 6.769587 6.941513 24 C 6.284253 8.684379 10.030493 5.600213 5.596964 25 C 4.968944 7.412428 9.081575 4.461023 4.674994 26 C 5.377867 2.377162 3.626233 2.342701 3.076069 27 C 6.457701 3.628784 2.349768 2.630098 3.657303 28 C 7.633755 4.084445 1.343110 4.016620 4.704540 29 C 7.934809 3.622227 2.351413 4.928961 5.235160 30 C 7.088299 2.350063 3.609666 4.782188 4.846027 31 C 5.790165 1.360787 4.066972 3.671181 3.816837 32 H 8.047050 7.143468 6.937606 4.545725 3.124878 33 H 7.344814 3.849348 4.637983 4.020315 2.136669 34 H 4.257531 4.772281 5.724314 0.971779 2.831297 35 H 2.971906 2.275973 6.291861 3.357929 4.135133 36 H 2.450812 7.380064 10.609640 6.059583 6.963913 37 H 4.446316 8.925563 11.332497 6.592917 7.467352 38 H 6.793519 10.776107 12.682403 7.996951 8.522468 39 H 7.105010 8.931360 9.917647 5.783199 5.473625 40 H 4.906782 6.570221 8.124616 3.606019 3.605302 41 H 6.542781 4.515770 2.595186 2.231577 3.694505 42 H 8.964201 4.511802 2.590794 5.971942 6.204779 43 H 7.566202 2.559845 4.510242 5.751255 5.601769 44 H 4.885547 2.301666 5.948287 3.356755 2.078129 45 H 3.942578 3.717366 6.779748 2.848989 2.039397 46 H 3.871141 4.542549 5.433016 2.595541 5.079668 47 H 2.999988 4.334707 6.620023 3.929000 5.924460 48 H 4.343788 3.339253 4.967394 3.388943 5.255416 6 7 8 9 10 6 N 0.000000 7 N 2.275288 0.000000 8 N 3.770849 5.831302 0.000000 9 N 7.695145 9.436474 7.617742 0.000000 10 C 1.326441 1.357053 5.045804 8.088914 0.000000 11 C 2.213723 1.320694 5.182117 9.868680 2.080611 12 C 2.425595 3.605206 3.063387 9.297409 3.462403 13 C 3.259902 4.323273 2.857423 9.771184 4.209629 14 C 4.482572 5.827540 2.491846 10.047953 5.594805 15 C 5.622535 6.795818 3.451322 10.877930 6.620335 16 C 4.480975 6.288896 1.302829 8.880056 5.744063 17 C 5.859893 8.000246 2.306133 7.769548 7.162987 18 C 4.683385 6.886418 1.376828 6.860416 5.949798 19 C 6.798214 8.677940 6.466305 1.168615 7.325556 20 C 4.703470 6.970975 2.447140 5.397559 5.836637 21 C 6.027315 8.287373 3.720373 4.834969 7.099341 22 C 6.505247 8.692104 4.861395 3.513397 7.411682 23 C 5.838245 7.892170 5.073304 2.593986 6.560840 24 C 4.451998 6.490465 4.227148 3.519083 5.160725 25 C 3.729563 5.946717 2.846935 4.842407 4.711472 26 C 4.122347 4.405642 4.360453 11.135993 4.727054 27 C 4.497424 4.357146 5.190498 11.472059 4.793631 28 C 5.634065 5.023902 6.545987 12.781975 5.729941 29 C 6.363445 5.670546 7.180083 13.732846 6.511457 30 C 6.106214 5.705393 6.610079 13.462920 6.463528 31 C 5.060670 5.111633 5.256331 12.220369 5.635504 32 H 2.100278 2.145873 5.608607 7.492666 1.081164 33 H 3.242260 2.150255 5.779585 10.919655 3.142855 34 H 2.723853 4.392788 2.021358 8.107726 3.741480 35 H 4.998138 6.192199 3.230916 10.745246 6.098879 36 H 6.781326 8.963942 3.348818 7.729597 8.074603 37 H 6.856898 9.126543 4.060759 5.643443 7.994519 38 H 7.586677 9.764766 5.823727 3.488780 8.475221 39 H 4.201946 6.006044 4.868476 3.499119 4.652469 40 H 2.656787 4.891792 2.506827 5.657138 3.697603 41 H 4.219520 4.222966 4.978031 10.801349 4.453196 42 H 7.325590 6.416865 8.262021 14.743304 7.362347 43 H 6.917068 6.473686 7.347153 14.284248 7.286024 44 H 3.269906 4.004351 3.897971 10.186788 4.140738 45 H 2.506370 4.204366 2.405388 8.516158 3.748831 46 H 5.484905 6.686169 3.401757 10.415988 6.410417 47 H 6.491177 7.805808 3.788032 11.183421 7.564790 48 H 6.047092 6.881375 4.410505 11.822522 6.916673 11 12 13 14 15 11 C 0.000000 12 C 2.531844 0.000000 13 C 3.314988 1.557803 0.000000 14 C 4.787804 2.558190 1.561083 0.000000 15 C 5.816918 3.916471 2.545200 1.530232 0.000000 16 C 5.409429 3.020066 2.526780 1.504351 2.491848 17 C 7.308540 4.987278 4.872816 3.915647 4.603586 18 C 6.338849 4.252574 4.222759 3.678960 4.514430 19 C 8.999938 8.255521 8.694365 8.911350 9.745486 20 C 6.683733 4.989796 5.154009 4.931489 5.775012 21 C 8.059126 6.371184 6.510473 6.150483 6.871994 22 C 8.657976 7.269344 7.518403 7.344214 8.091394 23 C 8.046122 7.040372 7.420214 7.539233 8.378604 24 C 6.664123 5.818301 6.262469 6.582854 7.505547 25 C 5.873438 4.654417 5.013535 5.221197 6.173973 26 C 3.315533 2.499469 1.522154 2.542645 2.962226 27 C 3.559284 3.547703 2.534954 3.645306 3.672910 28 C 4.280898 4.677196 3.808447 4.798739 4.669681 29 C 4.753895 5.034868 4.348175 5.148089 5.086670 30 C 4.569782 4.359163 3.844570 4.435772 4.598281 31 C 3.880892 3.091515 2.556435 3.126351 3.557301 32 H 3.123972 4.446963 5.129656 6.461206 7.435932 33 H 1.082529 2.869871 3.519579 4.925107 5.873802 34 H 3.876575 2.533457 1.919649 2.612943 3.319887 35 H 5.021675 2.736178 2.169015 1.096839 2.149661 36 H 8.304920 5.996502 5.947854 4.951996 5.569616 37 H 8.788339 6.892159 6.917146 6.317433 6.917223 38 H 9.741389 8.319349 8.542238 8.281092 8.964806 39 H 6.380354 5.959582 6.503371 7.055921 8.013114 40 H 4.789816 3.702793 4.140879 4.593611 5.633722 41 H 3.691442 3.786914 2.728593 3.889700 3.854424 42 H 5.589661 6.077947 5.431658 6.202397 6.057074 43 H 5.304257 5.041184 4.691330 5.105397 5.299999 44 H 2.768622 1.092127 2.193084 2.930132 4.278416 45 H 3.320711 1.090255 2.195054 2.689796 4.165225 46 H 5.873209 4.213726 2.743028 2.160910 1.093034 47 H 6.809300 4.729382 3.505603 2.179074 1.092903 48 H 5.842495 4.224228 2.825140 2.173779 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.437482 0.000000 18 C 2.230709 1.373584 0.000000 19 C 7.721205 6.614901 5.691814 0.000000 20 C 3.585297 2.539222 1.463097 4.228949 0.000000 21 C 4.722739 3.042475 2.498410 3.715734 1.402571 22 C 5.972796 4.416812 3.768007 2.451190 2.423650 23 C 6.313165 5.214310 4.266466 1.425372 2.803578 24 C 5.514305 4.938480 3.753394 2.454070 2.420878 25 C 4.130457 3.759480 2.479057 3.721514 1.403966 26 C 3.871719 6.290652 5.725451 10.090019 6.665270 27 C 4.883919 7.254811 6.561428 10.480937 7.355615 28 C 6.145343 8.553279 7.919181 11.813344 8.738729 29 C 6.597509 9.033897 8.542846 12.736945 9.479347 30 C 5.891167 8.286194 7.925586 12.426564 8.961999 31 C 4.542916 6.927671 6.557877 11.161153 7.609874 32 H 6.463410 7.649113 6.359679 6.841977 6.003998 33 H 5.780179 7.840851 6.998318 10.031223 7.501417 34 H 2.565730 4.296233 3.254641 7.048145 3.805246 35 H 2.113627 4.283616 4.272449 9.604882 5.581879 36 H 3.497552 1.080777 2.214507 6.615182 2.945443 37 H 4.834839 2.756365 2.721688 4.586238 2.159754 38 H 6.868768 5.087396 4.645623 2.668926 3.409050 39 H 6.151857 5.875831 4.624538 2.673830 3.405604 40 H 3.745816 4.029776 2.687833 4.596805 2.160921 41 H 4.898561 7.130147 6.305815 9.843215 6.949958 42 H 7.664807 10.100955 9.624660 13.763996 10.557884 43 H 6.536132 8.859929 8.611952 13.238861 9.702472 44 H 3.590754 5.549342 5.013274 9.150890 5.845968 45 H 2.574733 4.138363 3.393077 7.449308 4.093016 46 H 2.797965 4.743768 4.453591 9.311914 5.549083 47 H 2.698288 4.364776 4.588931 10.034042 5.941048 48 H 3.443445 5.642569 5.546664 10.701962 6.790234 21 22 23 24 25 21 C 0.000000 22 C 1.383952 0.000000 23 C 2.413237 1.403795 0.000000 24 C 2.785595 2.424930 1.402887 0.000000 25 C 2.418023 2.793191 2.417885 1.385303 0.000000 26 C 8.020575 9.012049 8.857571 7.650827 6.458937 27 C 8.698451 9.593038 9.329889 8.090352 7.012375 28 C 10.083915 10.977125 10.688277 9.427883 8.376648 29 C 10.836044 11.799902 11.568010 10.307293 9.193352 30 C 10.308542 11.341886 11.199492 9.974004 8.785840 31 C 8.949936 10.001318 9.904131 8.712097 7.486385 32 H 7.152285 7.266285 6.258599 4.895858 4.735781 33 H 8.892132 9.576689 9.036571 7.669302 6.802710 34 H 5.138205 6.000799 5.814407 4.673986 3.505881 35 H 6.766433 7.991040 8.225481 7.283475 5.916977 36 H 2.950428 4.268108 5.286371 5.285090 4.289958 37 H 1.086716 2.137313 3.395111 3.872151 3.405072 38 H 2.149230 1.085065 2.156335 3.406432 3.878204 39 H 3.870749 3.406620 2.155491 1.085185 2.146978 40 H 3.405319 3.880901 3.402899 2.144989 1.087816 41 H 8.258120 9.067359 8.746334 7.520277 6.528207 42 H 11.914744 12.869485 12.615236 11.341743 10.250741 43 H 11.031703 12.098378 11.996165 10.787141 9.579776 44 H 7.190078 8.124929 7.938862 6.745052 5.589484 45 H 5.440611 6.353191 6.199235 5.056281 3.854171 46 H 6.620258 7.759526 7.991250 7.128459 5.870867 47 H 6.884560 8.177011 8.639647 7.909639 6.565978 48 H 7.929568 9.130089 9.352214 8.408455 7.089477 26 27 28 29 30 26 C 0.000000 27 C 1.395555 0.000000 28 C 2.409404 1.387454 0.000000 29 C 2.826738 2.431095 1.387312 0.000000 30 C 2.445618 2.789803 2.385142 1.390982 0.000000 31 C 1.395935 2.381227 2.723879 2.394110 1.385053 32 H 5.707923 5.661613 6.586142 7.454401 7.491799 33 H 3.095572 3.360594 3.792794 4.000469 3.771077 34 H 3.183955 3.594055 4.979954 5.863160 5.623986 35 H 2.794467 4.089075 5.057280 5.111159 4.146419 36 H 7.358821 8.333162 9.626799 10.086374 9.304948 37 H 8.414844 9.155192 10.528413 11.224648 10.638254 38 H 10.040449 10.625158 12.011219 12.835256 12.365358 39 H 7.785501 8.113412 9.395384 10.308749 10.060232 40 H 5.530210 6.064185 7.407225 8.214348 7.834639 41 H 2.146814 1.082720 2.150335 3.407564 3.872395 42 H 3.910362 3.405673 2.146548 1.083896 2.165623 43 H 3.412003 3.873418 3.383622 2.166012 1.084211 44 H 2.638568 3.838764 4.738903 4.789227 3.889886 45 H 3.446235 4.504130 5.703044 6.082946 5.349091 46 H 3.232328 3.589373 4.670197 5.358460 5.126037 47 H 3.992129 4.743025 5.667189 5.977944 5.401229 48 H 2.642575 3.241665 3.977835 4.240224 3.795645 31 32 33 34 35 31 C 0.000000 32 H 6.681082 0.000000 33 H 3.311307 4.157454 0.000000 34 H 4.424450 4.349984 4.522818 0.000000 35 H 2.860411 7.038788 4.983560 3.571610 0.000000 36 H 7.950647 8.499298 8.852604 5.333196 5.239432 37 H 9.273753 8.122996 9.552970 5.688362 6.871740 38 H 11.017668 8.291830 10.658007 7.031314 8.908600 39 H 8.866286 4.199811 7.432655 4.935509 7.758152 40 H 6.567751 3.851489 5.725122 2.705635 5.289127 41 H 3.369174 5.181300 3.780607 3.150816 4.567603 42 H 3.389198 8.273478 4.763739 6.915737 6.122897 43 H 2.135244 8.335438 4.411720 6.545122 4.611014 44 H 2.694522 5.176702 2.735823 3.574368 2.686695 45 H 4.028322 4.595713 3.813698 2.560745 2.888686 46 H 4.143349 7.120095 6.060086 2.934201 3.055466 47 H 4.402442 8.357993 6.865660 4.128701 2.535046 48 H 2.985551 7.794000 5.712599 3.982380 2.460703 36 37 38 39 40 36 H 0.000000 37 H 2.336201 0.000000 38 H 4.737095 2.467274 0.000000 39 H 6.296753 4.957303 4.299907 0.000000 40 H 4.760519 4.306678 4.965931 2.472252 0.000000 41 H 8.200818 8.767893 10.089507 7.507493 5.613387 42 H 11.148940 12.303141 13.906551 11.306980 9.261487 43 H 9.836935 11.317002 13.110357 10.893188 8.643490 44 H 6.513189 7.644260 9.154190 6.883000 4.675802 45 H 5.094163 5.955348 7.384704 5.316486 3.015972 46 H 5.713337 6.725912 8.628830 7.606837 5.361613 47 H 5.206131 6.757166 8.965445 8.532073 6.175109 48 H 6.605386 8.000222 10.024539 8.837279 6.453599 41 42 43 44 45 41 H 0.000000 42 H 4.290885 0.000000 43 H 4.956065 2.527419 0.000000 44 H 4.338452 5.777648 4.382289 0.000000 45 H 4.618448 7.135524 5.973102 1.771778 0.000000 46 H 3.466150 6.317683 5.956659 4.790908 4.451911 47 H 4.927844 6.900409 5.973758 5.025017 4.806622 48 H 3.648365 5.144186 4.468451 4.401887 4.699409 46 47 48 46 H 0.000000 47 H 1.774959 0.000000 48 H 1.771048 1.768737 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363632 0.0799887 0.0657348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4014101925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.3966251066 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.000593 -0.000199 0.000122 Rot= 1.000000 0.000004 0.000005 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008326 -0.000006168 -0.000001805 2 9 -0.000006505 -0.000002606 0.000001369 3 9 -0.000002967 0.000008570 0.000000432 4 8 0.000000050 0.000003218 -0.000000667 5 7 -0.000002127 0.000009955 0.000003223 6 7 -0.000006592 0.000000912 0.000005023 7 7 -0.000001703 0.000006408 0.000002215 8 7 0.000004725 -0.000005289 -0.000000615 9 7 0.000007915 0.000001039 -0.000001887 10 6 -0.000005694 0.000009937 -0.000002972 11 6 -0.000007371 -0.000001646 0.000001720 12 6 -0.000003171 0.000001464 0.000002118 13 6 0.000004353 -0.000000462 -0.000002049 14 6 -0.000001005 -0.000004392 0.000000496 15 6 0.000001953 -0.000003872 -0.000002636 16 6 -0.000013456 -0.000003462 0.000000841 17 6 0.000004119 -0.000009064 -0.000001676 18 6 0.000006605 -0.000002565 0.000000099 19 6 0.000004797 0.000001178 -0.000003697 20 6 -0.000000118 -0.000002327 -0.000003895 21 6 0.000005200 -0.000002684 -0.000004746 22 6 0.000008532 -0.000002973 -0.000003655 23 6 0.000005590 -0.000002507 -0.000000704 24 6 0.000003830 0.000001064 -0.000001898 25 6 0.000006872 -0.000001342 0.000001482 26 6 -0.000002619 0.000000755 0.000002354 27 6 -0.000002307 0.000004368 0.000000172 28 6 -0.000003337 0.000005823 0.000001249 29 6 -0.000005734 0.000004200 0.000002310 30 6 -0.000005505 0.000001294 0.000001564 31 6 -0.000003811 0.000002197 0.000002341 32 1 -0.000003156 0.000007574 0.000000774 33 1 -0.000007301 0.000005781 0.000003776 34 1 0.000004189 0.000001186 0.000000707 35 1 -0.000001458 -0.000005544 0.000000839 36 1 0.000004432 -0.000009462 -0.000002036 37 1 0.000007386 -0.000007550 -0.000002180 38 1 0.000008012 -0.000004315 -0.000002922 39 1 0.000001951 0.000002633 -0.000001919 40 1 0.000000397 0.000000636 -0.000000624 41 1 -0.000000353 0.000006297 -0.000000048 42 1 -0.000006578 0.000005424 0.000002338 43 1 -0.000007729 0.000000405 0.000002972 44 1 -0.000003158 -0.000002993 0.000004457 45 1 -0.000001702 -0.000002685 0.000000747 46 1 0.000002898 -0.000000585 -0.000001686 47 1 0.000002701 -0.000005350 -0.000001693 48 1 0.000000625 -0.000002477 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013456 RMS 0.000004255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009594 RMS 0.000001317 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities 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 DE= -1.40D-08 DEPred=-1.49D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 2.19D-03 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 0 ITU= 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00129 0.00309 0.00400 0.00713 0.01006 Eigenvalues --- 0.01022 0.01298 0.01388 0.01596 0.01713 Eigenvalues --- 0.01845 0.01944 0.01992 0.02056 0.02092 Eigenvalues --- 0.02143 0.02154 0.02160 0.02164 0.02178 Eigenvalues --- 0.02213 0.02217 0.02229 0.02232 0.02246 Eigenvalues --- 0.02250 0.02255 0.02274 0.02311 0.02454 Eigenvalues --- 0.02472 0.02608 0.03102 0.03403 0.04245 Eigenvalues --- 0.04612 0.05016 0.05344 0.05458 0.05547 Eigenvalues --- 0.05679 0.05847 0.06051 0.06912 0.07279 Eigenvalues --- 0.08233 0.08466 0.09132 0.09666 0.12853 Eigenvalues --- 0.15411 0.15545 0.15936 0.15981 0.15986 Eigenvalues --- 0.15999 0.16001 0.16007 0.16018 0.16037 Eigenvalues --- 0.16048 0.16117 0.16287 0.17509 0.18691 Eigenvalues --- 0.19486 0.20224 0.20496 0.21139 0.22273 Eigenvalues --- 0.22468 0.23063 0.23399 0.23556 0.23599 Eigenvalues --- 0.24022 0.24705 0.24831 0.25041 0.25246 Eigenvalues --- 0.25868 0.25995 0.26409 0.26981 0.27442 Eigenvalues --- 0.28534 0.29090 0.30163 0.31213 0.32643 Eigenvalues --- 0.33111 0.34188 0.34453 0.34515 0.34574 Eigenvalues --- 0.34702 0.34850 0.35278 0.35377 0.35399 Eigenvalues --- 0.35408 0.35469 0.35534 0.35546 0.35700 Eigenvalues --- 0.35910 0.36023 0.36921 0.37300 0.38594 Eigenvalues --- 0.39939 0.41633 0.41776 0.42534 0.43971 Eigenvalues --- 0.44677 0.45327 0.45421 0.45870 0.46380 Eigenvalues --- 0.46654 0.46966 0.47207 0.47460 0.47757 Eigenvalues --- 0.48200 0.48604 0.49226 0.50459 0.52556 Eigenvalues --- 0.53049 0.53602 0.56522 0.57669 0.57834 Eigenvalues --- 0.61946 0.66495 1.22650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.69909444D-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: 1.19944 -0.19944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014213 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 3.31234 -0.00001 -0.00001 -0.00002 -0.00002 3.31232 R2 3.24378 0.00000 -0.00000 0.00001 0.00000 3.24378 R3 2.57152 0.00000 -0.00000 0.00000 0.00000 2.57152 R4 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R5 2.65625 0.00000 -0.00001 0.00000 -0.00000 2.65624 R6 1.83640 0.00000 -0.00000 0.00000 -0.00000 1.83640 R7 2.57007 -0.00000 0.00000 -0.00000 -0.00000 2.57007 R8 2.55146 -0.00000 -0.00000 -0.00000 -0.00000 2.55145 R9 2.72612 -0.00000 0.00000 -0.00000 -0.00000 2.72612 R10 2.50661 0.00000 0.00000 0.00001 0.00001 2.50662 R11 2.56446 -0.00000 -0.00000 -0.00000 -0.00001 2.56445 R12 2.49575 0.00000 0.00000 0.00000 0.00001 2.49575 R13 2.46199 0.00000 -0.00000 0.00000 0.00000 2.46199 R14 2.60183 -0.00000 -0.00000 -0.00001 -0.00001 2.60182 R15 2.20836 0.00000 0.00000 0.00000 0.00000 2.20836 R16 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R17 2.04568 0.00000 -0.00000 0.00000 0.00000 2.04568 R18 2.94382 0.00000 0.00000 0.00002 0.00003 2.94385 R19 2.06382 -0.00000 0.00000 -0.00001 -0.00001 2.06381 R20 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R21 2.95002 0.00001 0.00000 0.00002 0.00003 2.95005 R22 2.87645 0.00000 -0.00001 0.00001 0.00001 2.87646 R23 2.89172 0.00000 -0.00000 0.00001 0.00001 2.89173 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.07273 -0.00000 0.00000 -0.00000 0.00000 2.07273 R26 2.06553 -0.00000 0.00000 -0.00000 0.00000 2.06553 R27 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59570 0.00000 0.00000 0.00000 0.00001 2.59570 R30 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R31 2.76485 -0.00000 -0.00000 -0.00000 -0.00001 2.76484 R32 2.69356 -0.00000 -0.00000 -0.00000 -0.00000 2.69356 R33 2.65048 -0.00000 0.00000 -0.00001 -0.00000 2.65047 R34 2.65311 0.00000 -0.00000 0.00001 0.00000 2.65312 R35 2.61529 0.00000 0.00000 0.00000 0.00000 2.61529 R36 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R37 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R38 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R39 2.65107 0.00000 0.00000 0.00000 0.00000 2.65107 R40 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R41 2.05070 -0.00000 -0.00000 -0.00000 -0.00000 2.05070 R42 2.05567 -0.00000 0.00000 -0.00000 0.00000 2.05568 R43 2.63722 0.00000 -0.00000 0.00000 0.00000 2.63722 R44 2.63794 0.00000 -0.00000 0.00001 0.00001 2.63794 R45 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R46 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 R47 2.62164 -0.00000 0.00000 -0.00000 -0.00000 2.62164 R48 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62857 R49 2.04827 0.00000 -0.00000 0.00000 0.00000 2.04827 R50 2.61737 0.00000 -0.00000 0.00000 0.00000 2.61737 R51 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 A1 1.55791 0.00000 0.00000 -0.00000 0.00000 1.55791 A2 1.85458 0.00000 0.00000 0.00002 0.00002 1.85460 A3 1.91172 0.00000 -0.00000 0.00000 0.00000 1.91172 A4 2.09168 -0.00000 -0.00001 0.00000 -0.00000 2.09168 A5 2.26966 0.00000 -0.00000 -0.00001 -0.00001 2.26964 A6 1.77488 -0.00000 0.00000 -0.00001 -0.00001 1.77487 A7 1.77963 -0.00000 0.00000 -0.00001 -0.00001 1.77962 A8 1.96656 0.00000 -0.00000 -0.00000 -0.00000 1.96656 A9 2.02388 0.00000 -0.00000 0.00001 0.00001 2.02389 A10 2.11412 -0.00000 0.00000 -0.00001 -0.00001 2.11411 A11 2.14516 -0.00000 0.00000 -0.00001 -0.00000 2.14516 A12 1.93438 0.00000 -0.00000 0.00001 0.00001 1.93439 A13 2.13798 -0.00000 0.00000 -0.00000 -0.00000 2.13798 A14 2.21075 -0.00000 -0.00000 -0.00000 -0.00001 2.21074 A15 1.94026 -0.00000 -0.00001 0.00001 -0.00000 1.94026 A16 1.90876 -0.00000 0.00001 -0.00001 -0.00001 1.90876 A17 1.85744 -0.00000 0.00000 -0.00000 -0.00000 1.85744 A18 1.92812 0.00000 0.00000 0.00001 0.00001 1.92813 A19 1.93276 0.00000 -0.00000 -0.00000 -0.00000 1.93276 A20 1.89464 -0.00000 0.00000 0.00000 0.00001 1.89465 A21 1.92934 -0.00000 0.00000 -0.00001 -0.00001 1.92933 A22 1.92319 0.00000 0.00001 0.00001 0.00002 1.92321 A23 1.85395 0.00000 0.00001 -0.00000 0.00000 1.85395 A24 1.92361 0.00000 -0.00001 0.00001 0.00000 1.92361 A25 1.89343 0.00000 -0.00000 0.00001 0.00001 1.89344 A26 1.93912 -0.00000 -0.00001 -0.00001 -0.00002 1.93910 A27 1.93447 0.00000 -0.00001 0.00002 0.00001 1.93448 A28 1.93763 0.00000 0.00000 -0.00001 -0.00001 1.93762 A29 1.88691 -0.00000 -0.00000 0.00000 0.00000 1.88691 A30 1.92680 -0.00000 0.00001 -0.00001 0.00000 1.92680 A31 1.89721 -0.00000 0.00000 -0.00000 0.00000 1.89721 A32 1.87907 -0.00000 0.00000 -0.00001 -0.00001 1.87907 A33 1.91639 0.00000 -0.00000 0.00000 0.00000 1.91639 A34 1.94169 0.00000 0.00000 0.00000 0.00001 1.94170 A35 1.93444 0.00000 0.00000 0.00001 0.00001 1.93445 A36 1.89511 -0.00000 -0.00000 -0.00001 -0.00001 1.89510 A37 1.88915 -0.00000 0.00000 -0.00000 0.00000 1.88915 A38 1.88571 -0.00000 -0.00000 -0.00001 -0.00001 1.88571 A39 1.97803 0.00000 -0.00000 0.00001 0.00001 1.97803 A40 2.12315 0.00001 -0.00000 0.00002 0.00002 2.12317 A41 2.18183 -0.00001 0.00000 -0.00003 -0.00003 2.18180 A42 1.93326 -0.00000 -0.00001 0.00000 -0.00000 1.93325 A43 2.10586 -0.00000 -0.00000 -0.00000 -0.00000 2.10586 A44 2.24315 0.00000 0.00001 0.00000 0.00001 2.24316 A45 1.98893 -0.00000 0.00000 -0.00000 -0.00000 1.98893 A46 2.07665 0.00000 -0.00000 0.00000 -0.00000 2.07664 A47 2.21699 0.00000 0.00000 0.00000 0.00000 2.21699 A48 2.11765 0.00000 0.00000 -0.00000 0.00000 2.11765 A49 2.08873 0.00000 -0.00000 0.00001 0.00000 2.08873 A50 2.07670 -0.00000 -0.00000 -0.00001 -0.00001 2.07670 A51 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A52 2.09144 0.00000 0.00001 0.00001 0.00001 2.09145 A53 2.08210 -0.00000 -0.00000 -0.00000 -0.00001 2.08209 A54 2.09290 0.00000 0.00000 0.00001 0.00001 2.09291 A55 2.10397 -0.00000 -0.00000 -0.00000 -0.00000 2.10396 A56 2.08629 -0.00000 -0.00000 -0.00000 -0.00000 2.08629 A57 2.09586 0.00000 0.00000 0.00001 0.00001 2.09587 A58 2.10106 0.00000 -0.00000 -0.00000 -0.00000 2.10106 A59 2.08626 -0.00000 -0.00000 -0.00000 -0.00001 2.08626 A60 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A61 2.08609 0.00000 0.00000 0.00000 0.00001 2.08609 A62 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09805 A63 2.10200 0.00000 0.00000 0.00001 0.00001 2.10200 A64 2.08981 -0.00000 -0.00000 -0.00001 -0.00001 2.08980 A65 2.09119 0.00000 0.00000 0.00000 0.00001 2.09119 A66 2.10454 -0.00000 0.00001 -0.00000 0.00000 2.10454 A67 2.13425 0.00000 -0.00001 0.00001 0.00000 2.13425 A68 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 A69 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A70 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A71 2.10380 -0.00000 -0.00000 -0.00000 -0.00000 2.10380 A72 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A73 2.07506 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-1.15581 D7 3.02554 -0.00000 -0.00006 -0.00005 -0.00011 3.02543 D8 0.01972 -0.00000 0.00001 -0.00002 -0.00000 0.01971 D9 3.02377 -0.00000 -0.00005 -0.00006 -0.00010 3.02367 D10 -0.02441 0.00000 -0.00001 0.00001 0.00000 -0.02441 D11 3.12904 0.00000 0.00001 0.00002 0.00002 3.12906 D12 -3.01004 0.00000 0.00006 0.00005 0.00012 -3.00992 D13 0.14341 0.00000 0.00008 0.00006 0.00014 0.14355 D14 -1.55100 -0.00000 0.00005 -0.00007 -0.00001 -1.55102 D15 2.59846 -0.00000 0.00005 -0.00007 -0.00002 2.59844 D16 0.55502 -0.00000 0.00004 -0.00007 -0.00002 0.55500 D17 1.42100 -0.00000 -0.00002 -0.00011 -0.00014 1.42086 D18 -0.71272 -0.00000 -0.00002 -0.00012 -0.00015 -0.71287 D19 -2.75616 -0.00000 -0.00003 -0.00012 -0.00015 -2.75631 D20 -0.00969 -0.00000 -0.00002 0.00002 0.00000 -0.00969 D21 3.12390 0.00000 -0.00000 0.00001 0.00000 3.12390 D22 -0.00418 0.00000 0.00001 -0.00001 0.00000 -0.00418 D23 -3.13761 -0.00000 -0.00000 -0.00000 -0.00000 -3.13761 D24 0.01693 -0.00000 -0.00000 0.00000 -0.00000 0.01693 D25 -3.13713 -0.00000 -0.00002 -0.00001 -0.00002 -3.13716 D26 -0.01204 -0.00000 0.00000 -0.00002 -0.00001 -0.01205 D27 -3.13367 0.00000 -0.00002 0.00000 -0.00002 -3.13369 D28 0.01446 0.00000 -0.00001 0.00005 0.00004 0.01450 D29 -3.09191 0.00000 -0.00001 0.00001 0.00001 -3.09191 D30 0.71375 -0.00000 -0.00008 0.00001 -0.00007 0.71368 D31 2.84406 0.00000 -0.00008 0.00002 -0.00006 2.84400 D32 -1.31249 -0.00000 -0.00009 0.00002 -0.00008 -1.31257 D33 2.83622 -0.00000 -0.00008 0.00001 -0.00008 2.83614 D34 -1.31666 0.00000 -0.00008 0.00002 -0.00006 -1.31673 D35 0.80997 -0.00000 -0.00009 0.00001 -0.00008 0.80989 D36 -1.34728 -0.00000 -0.00008 0.00001 -0.00006 -1.34735 D37 0.78302 0.00000 -0.00007 0.00002 -0.00005 0.78297 D38 2.90966 0.00000 -0.00009 0.00002 -0.00007 2.90959 D39 -1.08944 0.00000 -0.00006 0.00006 -0.00000 -1.08944 D40 1.05862 0.00000 -0.00006 0.00006 0.00000 1.05862 D41 3.11605 -0.00000 -0.00005 0.00004 -0.00001 3.11604 D42 3.05981 0.00000 -0.00006 0.00006 0.00000 3.05981 D43 -1.07532 0.00000 -0.00006 0.00006 0.00001 -1.07531 D44 0.98212 0.00000 -0.00006 0.00005 -0.00001 0.98211 D45 0.96047 0.00000 -0.00005 0.00005 -0.00000 0.96047 D46 3.10853 0.00000 -0.00005 0.00005 0.00000 3.10854 D47 -1.11722 0.00000 -0.00005 0.00004 -0.00001 -1.11722 D48 -0.05856 0.00000 0.00002 0.00001 0.00002 -0.05854 D49 3.12913 0.00000 0.00000 0.00001 0.00001 3.12915 D50 2.01588 -0.00000 0.00002 -0.00001 0.00002 2.01590 D51 -1.07961 -0.00000 0.00001 -0.00000 0.00001 -1.07960 D52 -2.15018 -0.00000 0.00001 0.00000 0.00001 -2.15017 D53 1.03751 -0.00000 -0.00000 0.00001 0.00001 1.03751 D54 0.97138 0.00000 -0.00003 -0.00003 -0.00007 0.97131 D55 3.06971 0.00000 -0.00004 -0.00004 -0.00008 3.06964 D56 -1.11493 0.00000 -0.00003 -0.00004 -0.00007 -1.11500 D57 -1.18293 -0.00000 -0.00003 -0.00003 -0.00007 -1.18299 D58 0.91541 -0.00000 -0.00003 -0.00004 -0.00007 0.91533 D59 3.01396 -0.00000 -0.00003 -0.00004 -0.00007 3.01388 D60 3.04284 0.00000 -0.00004 -0.00002 -0.00006 3.04279 D61 -1.14200 0.00000 -0.00004 -0.00002 -0.00007 -1.14207 D62 0.95654 0.00000 -0.00004 -0.00003 -0.00007 0.95648 D63 2.90005 -0.00000 0.00008 0.00001 0.00009 2.90014 D64 -0.26308 -0.00000 0.00010 -0.00001 0.00009 -0.26298 D65 -1.23067 0.00000 0.00008 0.00003 0.00010 -1.23057 D66 1.88939 0.00000 0.00009 0.00001 0.00010 1.88950 D67 0.83786 -0.00000 0.00008 0.00002 0.00010 0.83796 D68 -2.32526 -0.00000 0.00010 0.00000 0.00010 -2.32516 D69 -0.01012 -0.00000 0.00001 -0.00006 -0.00005 -0.01016 D70 3.09288 -0.00000 0.00001 -0.00002 -0.00001 3.09287 D71 -3.10519 -0.00000 -0.00001 -0.00003 -0.00003 -3.10523 D72 -0.00220 0.00000 -0.00001 0.00001 0.00000 -0.00219 D73 -2.86757 0.00000 -0.00002 -0.00002 -0.00005 -2.86762 D74 0.28959 0.00000 -0.00003 -0.00004 -0.00007 0.28951 D75 0.31434 -0.00000 -0.00002 -0.00007 -0.00009 0.31425 D76 -2.81169 -0.00000 -0.00003 -0.00008 -0.00011 -2.81180 D77 -3.12110 -0.00000 -0.00000 -0.00002 -0.00002 -3.12112 D78 0.04078 -0.00000 0.00000 -0.00002 -0.00002 0.04076 D79 0.00503 -0.00000 0.00000 -0.00000 0.00000 0.00504 D80 -3.11627 0.00000 0.00001 -0.00000 0.00001 -3.11626 D81 3.12184 0.00000 0.00000 0.00002 0.00003 3.12187 D82 0.00122 0.00000 0.00000 0.00002 0.00002 0.00124 D83 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00455 D84 -3.12517 0.00000 -0.00000 -0.00000 -0.00001 -3.12518 D85 -0.00250 -0.00000 0.00000 -0.00001 -0.00001 -0.00251 D86 -3.13566 -0.00000 -0.00000 -0.00001 -0.00001 -3.13567 D87 3.11891 -0.00000 -0.00000 -0.00001 -0.00001 3.11890 D88 -0.01425 -0.00000 -0.00001 -0.00001 -0.00001 -0.01426 D89 -3.14081 -0.00000 0.00000 0.00000 0.00001 -3.14080 D90 -0.00055 0.00000 -0.00001 0.00001 0.00001 -0.00055 D91 -0.00756 0.00000 0.00000 0.00000 0.00001 -0.00755 D92 3.13269 0.00000 -0.00000 0.00001 0.00001 3.13270 D93 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D94 -0.00611 0.00000 -0.00000 0.00001 0.00001 -0.00611 D95 0.00101 -0.00000 0.00001 -0.00001 -0.00000 0.00101 D96 3.13682 0.00000 0.00001 -0.00000 0.00001 3.13683 D97 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D98 3.12218 -0.00000 -0.00000 0.00001 0.00000 3.12219 D99 -3.13419 -0.00000 -0.00000 -0.00001 -0.00001 -3.13420 D100 -0.01359 -0.00000 -0.00000 0.00000 -0.00000 -0.01360 D101 -3.09831 -0.00000 -0.00001 -0.00001 -0.00002 -3.09833 D102 0.02958 -0.00000 -0.00001 -0.00001 -0.00002 0.02956 D103 -0.00049 -0.00000 -0.00000 -0.00001 -0.00002 -0.00050 D104 3.12740 -0.00000 -0.00000 -0.00001 -0.00001 3.12738 D105 -0.03728 -0.00000 0.00002 -0.00002 0.00000 -0.03728 D106 3.09598 0.00000 0.00001 0.00001 0.00003 3.09601 D107 -3.13430 -0.00000 0.00001 -0.00001 -0.00000 -3.13430 D108 -0.00104 0.00000 0.00000 0.00002 0.00002 -0.00102 D109 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D110 0.00186 0.00000 -0.00000 0.00000 0.00000 0.00186 D111 0.01300 0.00000 -0.00000 0.00001 0.00001 0.01300 D112 -3.12588 0.00000 -0.00000 0.00000 -0.00000 -3.12588 D113 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D114 -0.00054 -0.00000 0.00000 -0.00000 0.00000 -0.00054 D115 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 D116 3.13833 0.00000 0.00000 0.00001 0.00001 3.13834 D117 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 D118 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14128 D119 -3.13984 -0.00000 -0.00000 -0.00000 -0.00001 -3.13984 D120 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D121 3.13459 0.00000 -0.00000 0.00002 0.00002 3.13461 D122 0.00122 -0.00000 0.00000 -0.00001 -0.00001 0.00121 D123 -0.00656 0.00000 -0.00001 0.00002 0.00001 -0.00655 D124 -3.13994 -0.00000 0.00000 -0.00001 -0.00001 -3.13995 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000773 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-1.808012D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132224 7.206532 6.384508 2 9 0 -1.957438 11.068916 3.111702 3 9 0 2.023117 9.529323 -0.241377 4 8 0 0.866702 8.099707 4.170793 5 7 0 1.465982 10.549557 5.228784 6 7 0 2.296717 9.889335 6.079459 7 7 0 3.471306 11.315022 4.751029 8 7 0 -0.583158 7.483555 6.448930 9 7 0 3.964667 5.644431 12.276856 10 6 0 3.477404 10.395631 5.749160 11 6 0 2.188838 11.374250 4.441180 12 6 0 0.072777 10.182317 5.156558 13 6 0 -0.158872 9.058539 4.102870 14 6 0 -1.546221 8.380848 4.333135 15 6 0 -1.839205 7.354235 3.236845 16 6 0 -1.611762 7.732939 5.689228 17 6 0 -2.280451 6.641187 7.763408 18 6 0 -0.933208 6.875246 7.633443 19 6 0 3.132150 5.850253 11.482994 20 6 0 0.109697 6.589809 8.619099 21 6 0 -0.112917 5.698935 9.679281 22 6 0 0.872349 5.454367 10.619901 23 6 0 2.114485 6.100202 10.516782 24 6 0 2.345488 6.989805 9.456906 25 6 0 1.354858 7.230649 8.518979 26 6 0 -0.073738 9.674608 2.713563 27 6 0 0.941027 9.300082 1.831771 28 6 0 1.036629 9.907424 0.587976 29 6 0 0.152300 10.892337 0.172595 30 6 0 -0.863845 11.275296 1.041858 31 6 0 -0.957169 10.665522 2.281955 32 1 0 4.379687 10.089011 6.259831 33 1 0 1.736300 11.993522 3.677256 34 1 0 0.882454 7.782714 5.089282 35 1 0 -2.316548 9.160923 4.299430 36 1 0 -2.811040 6.209508 8.600192 37 1 0 -1.063179 5.177435 9.756692 38 1 0 0.696539 4.759981 11.434937 39 1 0 3.304193 7.492368 9.379845 40 1 0 1.535427 7.935584 7.710395 41 1 0 1.656241 8.544489 2.131487 42 1 0 0.262907 11.344474 -0.806265 43 1 0 -1.584204 12.039564 0.772615 44 1 0 -0.522032 11.064715 4.910989 45 1 0 -0.208087 9.840943 6.153168 46 1 0 -1.028176 6.623098 3.187929 47 1 0 -2.774956 6.823897 3.430627 48 1 0 -1.921171 7.839927 2.261378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.197056 0.000000 3 F 8.710640 5.427550 0.000000 4 O 4.657221 4.232451 4.779994 0.000000 5 N 5.801294 4.058518 5.592310 2.735003 0.000000 6 N 6.063324 5.319476 6.336989 2.981730 1.360022 7 N 7.946984 5.676198 5.496370 4.178383 2.198980 8 N 2.564885 5.087293 7.465792 2.769774 3.884340 9 N 9.355522 12.185910 13.250213 9.018537 8.943098 10 C 7.366221 6.078405 6.225108 3.818150 2.083340 11 C 7.032787 4.364899 5.035629 3.541720 1.350170 12 C 4.542597 3.014840 5.776498 2.437071 1.442603 13 C 4.180506 2.873824 4.884178 1.405623 2.476078 14 C 2.846499 2.981058 5.914839 2.434665 3.818226 15 C 3.406097 3.718668 5.634409 2.958027 5.010206 16 C 1.752804 4.229879 7.184109 2.929667 4.197363 17 C 1.716537 6.430201 9.536173 4.993870 5.977912 18 C 2.550542 6.251564 8.820248 4.090101 5.003904 19 C 8.190021 11.100309 12.338005 7.978758 7.998419 20 C 3.985448 7.393704 9.529425 4.758179 5.386404 21 C 4.716418 8.681707 10.846841 6.088251 6.769666 22 C 6.086481 9.793054 11.657482 6.970570 7.441606 23 C 6.769610 9.803258 11.291820 6.769531 6.941199 24 C 6.284261 8.684234 10.030442 5.600150 5.596640 25 C 4.968950 7.412303 9.081536 4.460972 4.674706 26 C 5.377878 2.377169 3.626235 2.342703 3.076136 27 C 6.457689 3.628787 2.349768 2.630105 3.657384 28 C 7.633737 4.084445 1.343110 4.016627 4.704655 29 C 7.934804 3.622226 2.351411 4.928969 5.235294 30 C 7.088320 2.350062 3.609663 4.782196 4.846147 31 C 5.790200 1.360789 4.066971 3.671188 3.816924 32 H 8.046928 7.143534 6.937750 4.545599 3.124874 33 H 7.344863 3.849473 4.637911 4.020146 2.136667 34 H 4.257609 4.772308 5.724306 0.971779 2.831146 35 H 2.971955 2.275982 6.291847 3.357947 4.135158 36 H 2.450811 7.380109 10.609599 6.059556 6.963859 37 H 4.446325 8.925532 11.332499 6.592904 7.467148 38 H 6.793518 10.776015 12.682379 7.996907 8.522181 39 H 7.105014 8.931185 9.917572 5.783117 5.473274 40 H 4.906777 6.570072 8.124563 3.605955 3.605006 41 H 6.542760 4.515775 2.595184 2.231585 3.694556 42 H 8.964190 4.511799 2.590794 5.971951 6.204926 43 H 7.566234 2.559842 4.510238 5.751263 5.601892 44 H 4.885686 2.301703 5.948284 3.356746 2.078120 45 H 3.942615 3.717346 6.779792 2.849014 2.039394 46 H 3.871115 4.542536 5.432925 2.595566 5.079665 47 H 2.999910 4.334770 6.620003 3.929021 5.924480 48 H 4.343736 3.339271 4.967418 3.389039 5.255511 6 7 8 9 10 6 N 0.000000 7 N 2.275295 0.000000 8 N 3.770672 5.831097 0.000000 9 N 7.694738 9.435946 7.617729 0.000000 10 C 1.326445 1.357049 5.045595 8.088395 0.000000 11 C 2.213723 1.320697 5.181943 9.868242 2.080603 12 C 2.425592 3.605202 3.063298 9.297196 3.462394 13 C 3.259914 4.323195 2.857375 9.771067 4.209583 14 C 4.482561 5.827486 2.491830 10.047913 5.594756 15 C 5.622548 6.795743 3.451358 10.877967 6.620284 16 C 4.480908 6.288809 1.302831 8.880049 5.743966 17 C 5.859746 8.000117 2.306131 7.769571 7.162817 18 C 4.683163 6.886194 1.376825 6.860420 5.949549 19 C 6.797818 8.677447 6.466296 1.168616 7.325061 20 C 4.703159 6.970654 2.447133 5.397566 5.836290 21 C 6.026982 8.287024 3.720371 4.834983 7.098959 22 C 6.504874 8.691692 4.861388 3.513410 7.411243 23 C 5.837857 7.891719 5.073298 2.593985 6.560372 24 C 4.451607 6.490011 4.227135 3.519075 5.160259 25 C 3.729205 5.946335 2.846923 4.842399 4.711073 26 C 4.122429 4.405629 4.360412 11.135870 4.727085 27 C 4.497551 4.357105 5.190479 11.471965 4.793680 28 C 5.634229 5.023942 6.545963 12.781878 5.730056 29 C 6.363613 5.670671 7.180047 13.732726 6.511613 30 C 6.106346 5.705529 6.610032 13.462776 6.463663 31 C 5.060759 5.111709 5.256280 12.220223 5.635582 32 H 2.100278 2.145867 5.608386 7.492070 1.081164 33 H 3.242260 2.150255 5.779435 10.919235 3.142847 34 H 2.723683 4.392468 2.021424 8.107620 3.741196 35 H 4.998130 6.192200 3.230875 10.745170 6.098861 36 H 6.781181 8.963828 3.348818 7.729642 8.074438 37 H 6.856599 9.126237 4.060775 5.643452 7.994172 38 H 7.586303 9.764350 5.823723 3.488801 8.474776 39 H 4.201548 6.005543 4.868453 3.499110 4.651969 40 H 2.656438 4.891429 2.506796 5.657132 3.697236 41 H 4.219633 4.222833 4.978032 10.801281 4.453192 42 H 7.325777 6.417025 8.261984 14.743187 7.362533 43 H 6.917198 6.473864 7.347099 14.284090 7.286178 44 H 3.269891 4.004372 3.897910 10.186557 4.140736 45 H 2.506356 4.204383 2.405292 8.515993 3.748833 46 H 5.484903 6.686013 3.401846 10.416087 6.410317 47 H 6.491154 7.805732 3.788045 11.183444 7.564713 48 H 6.047181 6.881385 4.410541 11.822567 6.916709 11 12 13 14 15 11 C 0.000000 12 C 2.531834 0.000000 13 C 3.314922 1.557817 0.000000 14 C 4.787776 2.558216 1.561098 0.000000 15 C 5.816879 3.916506 2.545226 1.530237 0.000000 16 C 5.409375 3.020076 2.526784 1.504351 2.491853 17 C 7.308463 4.987278 4.872805 3.915646 4.603576 18 C 6.338671 4.252492 4.222714 3.678948 4.514459 19 C 8.999529 8.255322 8.694260 8.911316 9.745528 20 C 6.683465 4.989656 5.153938 4.931467 5.775052 21 C 8.058845 6.371045 6.510408 6.150471 6.872050 22 C 8.657641 7.269178 7.518322 7.344195 8.091449 23 C 8.045748 7.040187 7.420120 7.539205 8.378649 24 C 6.663738 5.818105 6.262362 6.582813 7.505573 25 C 5.873107 4.654240 5.013439 5.221160 6.173998 26 C 3.315523 2.499492 1.522157 2.542643 2.962234 27 C 3.559244 3.547732 2.534958 3.645301 3.672907 28 C 4.280928 4.677234 3.808452 4.798725 4.669658 29 C 4.754002 5.034912 4.348184 5.148072 5.086638 30 C 4.569907 4.359199 3.844580 4.435760 4.598262 31 C 3.880967 3.091540 2.556444 3.126349 3.557306 32 H 3.123964 4.446954 5.129607 6.461143 7.435864 33 H 1.082529 2.869862 3.519509 4.925093 5.873771 34 H 3.876314 2.533416 1.919661 2.613041 3.320022 35 H 5.021694 2.736199 2.169029 1.096839 2.149666 36 H 8.304861 5.996518 5.947847 4.951996 5.569592 37 H 8.788105 6.892059 6.917112 6.317448 6.917303 38 H 9.741055 8.319186 8.542163 8.281078 8.964869 39 H 6.379924 5.959365 6.503243 7.055863 8.013119 40 H 4.789482 3.702599 4.140763 4.593550 5.633717 41 H 3.691327 3.786937 2.728596 3.889704 3.854435 42 H 5.589792 6.077995 5.431667 6.202375 6.057031 43 H 5.304418 5.041221 4.691341 5.105384 5.299978 44 H 2.768637 1.092121 2.193098 2.930191 4.278477 45 H 3.320720 1.090253 2.195062 2.689795 4.165238 46 H 5.873097 4.213744 2.743024 2.160915 1.093034 47 H 6.809271 4.729418 3.505629 2.179083 1.092903 48 H 5.842529 4.224297 2.825209 2.173789 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230705 1.373586 0.000000 19 C 7.721200 6.614919 5.691817 0.000000 20 C 3.585291 2.539223 1.463093 4.228955 0.000000 21 C 4.722735 3.042468 2.498406 3.715742 1.402569 22 C 5.972791 4.416814 3.768005 2.451195 2.423649 23 C 6.313163 5.214326 4.266470 1.425371 2.803585 24 C 5.514297 4.938500 3.753397 2.454068 2.420884 25 C 4.130451 3.759499 2.479059 3.721511 1.403968 26 C 3.871715 6.290640 5.725412 10.089912 6.665207 27 C 4.883917 7.254789 6.561402 10.480861 7.355577 28 C 6.145335 8.553254 7.919152 11.813266 8.738690 29 C 6.597496 9.033880 8.542810 12.736845 9.479292 30 C 5.891156 8.286191 7.925544 12.426439 8.961928 31 C 4.542912 6.927675 6.557835 11.161024 7.609798 32 H 6.463291 7.648900 6.359399 6.841407 6.003613 33 H 5.780149 7.840817 6.998174 10.030838 7.501184 34 H 2.565838 4.296278 3.254671 7.048056 3.805231 35 H 2.113622 4.283633 4.272422 9.604813 5.581830 36 H 3.497545 1.080777 2.214513 6.615219 2.945453 37 H 4.834853 2.756357 2.721698 4.586240 2.159759 38 H 6.868764 5.087390 4.645619 2.668933 3.409047 39 H 6.151841 5.875852 4.624535 2.673832 3.405606 40 H 3.745795 4.029789 2.687824 4.596806 2.160916 41 H 4.898569 7.130122 6.305802 9.843165 6.949941 42 H 7.664790 10.100934 9.624623 13.763899 10.557831 43 H 6.536120 8.859933 8.611907 13.238723 9.702393 44 H 3.590807 5.549408 5.013230 9.150678 5.845848 45 H 2.574728 4.138357 3.392989 7.449150 4.092881 46 H 2.798002 4.743789 4.453672 9.312019 5.549186 47 H 2.698269 4.364735 4.588936 10.034067 5.941065 48 H 3.443448 5.642552 5.546690 10.702012 6.790275 21 22 23 24 25 21 C 0.000000 22 C 1.383954 0.000000 23 C 2.413243 1.403794 0.000000 24 C 2.785597 2.424926 1.402888 0.000000 25 C 2.418019 2.793182 2.417884 1.385302 0.000000 26 C 8.020519 9.011975 8.857478 7.650719 6.458844 27 C 8.698418 9.592990 9.329826 8.090277 7.012314 28 C 10.083881 10.977077 10.688213 9.427806 8.376586 29 C 10.835997 11.799838 11.567926 10.307194 9.193270 30 C 10.308480 11.341803 11.199385 9.973880 8.785735 31 C 8.949870 10.001231 9.904019 8.711967 7.486273 32 H 7.151846 7.265780 6.258065 4.895338 4.735353 33 H 8.891892 9.576392 9.036225 7.668941 6.802407 34 H 5.138189 6.000754 5.814336 4.673897 3.505818 35 H 6.766398 7.990993 8.225419 7.283398 5.916905 36 H 2.950422 4.268117 5.286403 5.285131 4.289993 37 H 1.086717 2.137309 3.395112 3.872153 3.405074 38 H 2.149229 1.085065 2.156333 3.406429 3.878196 39 H 3.870750 3.406619 2.155495 1.085184 2.146973 40 H 3.405312 3.880893 3.402902 2.144993 1.087817 41 H 8.258104 9.067332 8.746296 7.520231 6.528174 42 H 11.914698 12.869423 12.615155 11.341648 10.250663 43 H 11.031634 12.098285 11.996046 10.787004 9.579661 44 H 7.189964 8.124776 7.938673 6.744844 5.589308 45 H 5.440474 6.353038 6.199081 5.056127 3.854023 46 H 6.620380 7.759648 7.991359 7.128545 5.870951 47 H 6.884596 8.177047 8.639673 7.909647 6.565983 48 H 7.929622 9.130145 9.352265 8.408490 7.089510 26 27 28 29 30 26 C 0.000000 27 C 1.395555 0.000000 28 C 2.409406 1.387454 0.000000 29 C 2.826743 2.431096 1.387311 0.000000 30 C 2.445623 2.789802 2.385139 1.390981 0.000000 31 C 1.395939 2.381226 2.723877 2.394110 1.385053 32 H 5.707955 5.661670 6.586270 7.454567 7.491939 33 H 3.095530 3.360489 3.792755 4.000538 3.771197 34 H 3.183961 3.594053 4.979952 5.863163 5.623996 35 H 2.794467 4.089071 5.057268 5.111142 4.146408 36 H 7.358814 8.333138 9.626773 10.086360 9.304955 37 H 8.414821 9.155186 10.528406 11.224634 10.638231 38 H 10.040381 10.625116 12.011178 12.835199 12.365283 39 H 7.785364 8.113310 9.395280 10.308620 10.060075 40 H 5.530095 6.064107 7.407146 8.214247 7.834512 41 H 2.146814 1.082720 2.150334 3.407563 3.872394 42 H 3.910368 3.405675 2.146548 1.083896 2.165622 43 H 3.412009 3.873418 3.383619 2.166010 1.084211 44 H 2.638569 3.838757 4.738902 4.789239 3.889904 45 H 3.446244 4.504161 5.703078 6.082973 5.349100 46 H 3.232288 3.589313 4.670115 5.358373 5.125970 47 H 3.992156 4.743033 5.667184 5.977943 5.401251 48 H 2.642637 3.241727 3.977863 4.240224 3.795646 31 32 33 34 35 31 C 0.000000 32 H 6.681160 0.000000 33 H 3.311378 4.157446 0.000000 34 H 4.424464 4.349694 4.522585 0.000000 35 H 2.860409 7.038756 4.983603 3.571685 0.000000 36 H 7.950662 8.499082 8.852594 5.333232 5.239458 37 H 9.273728 8.122586 9.552783 5.688381 6.871740 38 H 11.017589 8.291313 10.657713 7.031275 8.908560 39 H 8.866124 4.199253 7.432240 4.935388 7.758055 40 H 6.567615 3.851130 5.724808 2.705546 5.289031 41 H 3.369174 5.181306 3.780428 3.150809 4.567605 42 H 3.389198 8.273680 4.763833 6.915739 6.122876 43 H 2.135245 8.335598 4.411893 6.545134 4.611001 44 H 2.694535 5.176700 2.735845 3.574339 2.686766 45 H 4.028318 4.595714 3.813710 2.560750 2.888664 46 H 4.143310 7.119981 6.059969 2.934341 3.055469 47 H 4.402485 8.357887 6.865659 4.128814 2.535083 48 H 2.985583 7.794025 5.712631 3.982540 2.460693 36 37 38 39 40 36 H 0.000000 37 H 2.336169 0.000000 38 H 4.737090 2.467263 0.000000 39 H 6.296798 4.957305 4.299908 0.000000 40 H 4.760552 4.306677 4.965924 2.472253 0.000000 41 H 8.200786 8.767898 10.089485 7.507422 5.613339 42 H 11.148922 12.303127 13.906496 11.306855 9.261390 43 H 9.836953 11.316975 13.110272 10.893017 8.643353 44 H 6.513279 7.644196 9.154042 6.882756 4.675604 45 H 5.094174 5.955239 7.384552 5.316330 3.015824 46 H 5.713340 6.726055 8.628963 7.606896 5.361658 47 H 5.206072 6.757227 8.965490 8.532063 6.175084 48 H 6.605354 8.000296 10.024603 8.837296 6.453604 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956063 2.527416 0.000000 44 H 4.338438 5.777663 4.382314 0.000000 45 H 4.618488 7.135555 5.973105 1.771775 0.000000 46 H 3.466108 6.317585 5.956594 4.790937 4.451934 47 H 4.927850 6.900397 5.973784 5.025104 4.806621 48 H 3.648445 5.144169 4.468435 4.401963 4.699441 46 47 48 46 H 0.000000 47 H 1.774954 0.000000 48 H 1.771048 1.768731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363646 0.0799908 0.0657357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4138266409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4090415085 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.000149 -0.000024 0.000009 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005751 -0.000008996 -0.000001090 2 9 -0.000004641 -0.000003107 0.000001625 3 9 -0.000002581 0.000008467 0.000000536 4 8 0.000001076 0.000001789 -0.000002274 5 7 -0.000004791 0.000009080 0.000001358 6 7 -0.000001533 0.000001840 0.000000777 7 7 -0.000006303 0.000006695 0.000003730 8 7 0.000003555 -0.000003783 0.000001078 9 7 0.000006632 0.000001112 -0.000002469 10 6 -0.000003891 0.000006296 0.000001298 11 6 -0.000005995 0.000000348 -0.000000514 12 6 -0.000003688 -0.000001701 0.000000517 13 6 0.000000213 0.000002357 0.000000141 14 6 0.000001120 -0.000004830 0.000001209 15 6 0.000003409 -0.000002580 -0.000001067 16 6 -0.000005578 -0.000002656 -0.000001997 17 6 0.000005047 -0.000005976 -0.000000449 18 6 0.000003207 -0.000006825 -0.000000874 19 6 0.000006176 0.000000895 -0.000002911 20 6 0.000003550 -0.000004169 -0.000002989 21 6 0.000006523 -0.000004234 -0.000001589 22 6 0.000007186 -0.000003860 -0.000003177 23 6 0.000005188 -0.000001121 -0.000001932 24 6 0.000002855 0.000000481 -0.000002073 25 6 0.000003864 -0.000000842 -0.000000637 26 6 -0.000002649 0.000003182 0.000002494 27 6 -0.000002606 0.000004636 0.000000139 28 6 -0.000003371 0.000005070 0.000000993 29 6 -0.000004858 0.000004593 0.000002016 30 6 -0.000006317 0.000001164 0.000002878 31 6 -0.000004853 0.000000105 0.000003047 32 1 -0.000002962 0.000007671 0.000001278 33 1 -0.000007420 0.000004947 0.000003308 34 1 0.000000872 0.000002004 -0.000000225 35 1 -0.000001024 -0.000004952 -0.000000169 36 1 0.000004397 -0.000008733 -0.000001714 37 1 0.000007294 -0.000006758 -0.000002532 38 1 0.000008146 -0.000004491 -0.000003141 39 1 0.000002551 0.000002954 -0.000001481 40 1 0.000001679 0.000001049 0.000000197 41 1 -0.000000142 0.000005579 0.000000041 42 1 -0.000006355 0.000005346 0.000002406 43 1 -0.000007718 0.000000214 0.000003307 44 1 -0.000006586 -0.000000233 0.000002932 45 1 -0.000001915 -0.000001864 0.000000741 46 1 0.000003370 -0.000000446 -0.000001399 47 1 0.000002786 -0.000004365 -0.000000957 48 1 0.000001327 -0.000001353 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009080 RMS 0.000003865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005505 RMS 0.000000953 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities 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 37 DE= -1.71D-09 DEPred=-1.81D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 5.86D-04 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 1 ITU= 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00138 0.00303 0.00393 0.00716 0.00928 Eigenvalues --- 0.01025 0.01165 0.01423 0.01587 0.01643 Eigenvalues --- 0.01856 0.01936 0.01995 0.02058 0.02090 Eigenvalues --- 0.02142 0.02155 0.02159 0.02171 0.02188 Eigenvalues --- 0.02211 0.02217 0.02230 0.02233 0.02246 Eigenvalues --- 0.02253 0.02256 0.02273 0.02345 0.02450 Eigenvalues --- 0.02475 0.02730 0.03090 0.03419 0.04356 Eigenvalues --- 0.04644 0.05016 0.05419 0.05442 0.05550 Eigenvalues --- 0.05689 0.05868 0.06148 0.06983 0.07310 Eigenvalues --- 0.08253 0.08497 0.09175 0.09741 0.12832 Eigenvalues --- 0.15404 0.15571 0.15922 0.15959 0.15987 Eigenvalues --- 0.16000 0.16005 0.16007 0.16026 0.16039 Eigenvalues --- 0.16046 0.16129 0.16312 0.17401 0.18647 Eigenvalues --- 0.19791 0.20369 0.20543 0.21143 0.22214 Eigenvalues --- 0.22457 0.23020 0.23207 0.23555 0.23614 Eigenvalues --- 0.23787 0.24397 0.24780 0.24972 0.25046 Eigenvalues --- 0.25813 0.25940 0.26279 0.26542 0.27973 Eigenvalues --- 0.28706 0.28996 0.30401 0.31245 0.32679 Eigenvalues --- 0.33052 0.34252 0.34452 0.34512 0.34557 Eigenvalues --- 0.34690 0.34828 0.35273 0.35377 0.35405 Eigenvalues --- 0.35411 0.35486 0.35541 0.35630 0.35706 Eigenvalues --- 0.35910 0.36038 0.37035 0.37412 0.38612 Eigenvalues --- 0.40006 0.41661 0.41790 0.42560 0.43885 Eigenvalues --- 0.44633 0.45385 0.45505 0.45749 0.46466 Eigenvalues --- 0.46619 0.47031 0.47206 0.47422 0.47763 Eigenvalues --- 0.48205 0.48647 0.49495 0.50477 0.52555 Eigenvalues --- 0.53231 0.54104 0.56555 0.57610 0.58694 Eigenvalues --- 0.61892 0.68749 1.22600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.14549199D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94855 0.05145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31232 -0.00000 0.00000 -0.00002 -0.00001 3.31231 R2 3.24378 -0.00000 -0.00000 -0.00000 -0.00000 3.24378 R3 2.57152 -0.00000 -0.00000 -0.00000 -0.00000 2.57152 R4 2.53811 0.00000 0.00000 -0.00000 -0.00000 2.53811 R5 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 0.00000 0.00000 -0.00000 -0.00000 1.83640 R7 2.57007 0.00000 0.00000 0.00000 0.00000 2.57007 R8 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55145 R9 2.72612 0.00000 0.00000 0.00000 0.00000 2.72613 R10 2.50662 -0.00000 -0.00000 0.00000 0.00000 2.50662 R11 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R12 2.49575 0.00000 -0.00000 0.00000 0.00000 2.49576 R13 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-0.00000 0.00158 D98 3.12219 -0.00000 -0.00000 -0.00002 -0.00002 3.12217 D99 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D100 -0.01360 -0.00000 0.00000 -0.00001 -0.00001 -0.01361 D101 -3.09833 -0.00000 0.00000 -0.00001 -0.00001 -3.09834 D102 0.02956 -0.00000 0.00000 -0.00001 -0.00001 0.02955 D103 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D104 3.12738 0.00000 0.00000 0.00000 0.00000 3.12739 D105 -0.03728 0.00000 -0.00000 0.00000 0.00000 -0.03727 D106 3.09601 0.00000 -0.00000 0.00001 0.00001 3.09601 D107 -3.13430 -0.00000 0.00000 -0.00001 -0.00001 -3.13431 D108 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D109 3.14075 0.00000 -0.00000 -0.00000 -0.00000 3.14075 D110 0.00186 0.00000 -0.00000 0.00000 0.00000 0.00187 D111 0.01300 0.00000 -0.00000 -0.00000 -0.00000 0.01300 D112 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D113 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D114 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D115 -0.00166 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D116 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D120 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D121 3.13461 0.00000 -0.00000 0.00000 0.00000 3.13461 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00655 0.00000 -0.00000 0.00000 0.00000 -0.00655 D124 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.710593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132227 7.206588 6.384534 2 9 0 -1.957439 11.068929 3.111685 3 9 0 2.023109 9.529287 -0.241379 4 8 0 0.866719 8.099750 4.170825 5 7 0 1.465963 10.549611 5.228776 6 7 0 2.296689 9.889412 6.079481 7 7 0 3.471297 11.315031 4.750997 8 7 0 -0.583159 7.483551 6.448938 9 7 0 3.964676 5.644336 12.276829 10 6 0 3.477381 10.395689 5.749170 11 6 0 2.188832 11.374246 4.441125 12 6 0 0.072760 10.182356 5.156555 13 6 0 -0.158868 9.058567 4.102880 14 6 0 -1.546212 8.380852 4.333142 15 6 0 -1.839158 7.354218 3.236861 16 6 0 -1.611767 7.732958 5.689242 17 6 0 -2.280464 6.641244 7.763440 18 6 0 -0.933213 6.875255 7.633456 19 6 0 3.132159 5.850180 11.482973 20 6 0 0.109692 6.589795 8.619103 21 6 0 -0.112920 5.698907 9.679274 22 6 0 0.872351 5.454318 10.619884 23 6 0 2.114489 6.100148 10.516771 24 6 0 2.345488 6.989774 9.456912 25 6 0 1.354854 7.230638 8.518995 26 6 0 -0.073736 9.674620 2.713567 27 6 0 0.941026 9.300080 1.831776 28 6 0 1.036624 9.907401 0.587971 29 6 0 0.152296 10.892311 0.172579 30 6 0 -0.863848 11.275281 1.041839 31 6 0 -0.957169 10.665526 2.281945 32 1 0 4.379658 10.089088 6.259865 33 1 0 1.736308 11.993487 3.677167 34 1 0 0.882454 7.782750 5.089312 35 1 0 -2.316552 9.160912 4.299406 36 1 0 -2.811063 6.209596 8.600234 37 1 0 -1.063182 5.177406 9.756686 38 1 0 0.696540 4.759922 11.434912 39 1 0 3.304191 7.492341 9.379854 40 1 0 1.535414 7.935600 7.710434 41 1 0 1.656240 8.544491 2.131500 42 1 0 0.262899 11.344434 -0.806288 43 1 0 -1.584208 12.039544 0.772586 44 1 0 -0.522068 11.064743 4.910986 45 1 0 -0.208087 9.840977 6.153167 46 1 0 -1.028117 6.623093 3.187973 47 1 0 -2.774904 6.823870 3.430632 48 1 0 -1.921110 7.839896 2.261386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.197052 0.000000 3 F 8.710634 5.427550 0.000000 4 O 4.657232 4.232454 4.779997 0.000000 5 N 5.801287 4.058503 5.592323 2.734991 0.000000 6 N 6.063310 5.319462 6.337019 2.981723 1.360025 7 N 7.946966 5.676185 5.496358 4.178332 2.198978 8 N 2.564880 5.087321 7.465790 2.769773 3.884382 9 N 9.355523 12.185956 13.250210 9.018519 8.943173 10 C 7.366205 6.078392 6.225130 3.818123 2.083340 11 C 7.032772 4.364881 5.035591 3.541662 1.350169 12 C 4.542584 3.014832 5.776509 2.437064 1.442604 13 C 4.180506 2.873827 4.884178 1.405623 2.476072 14 C 2.846498 2.981077 5.914829 2.434666 3.818229 15 C 3.406122 3.718701 5.634375 2.958018 5.010198 16 C 1.752797 4.229893 7.184107 2.929678 4.197378 17 C 1.716536 6.430207 9.536176 4.993883 5.977924 18 C 2.550539 6.251588 8.820247 4.090104 5.003941 19 C 8.190022 11.100352 12.338001 7.978740 7.998490 20 C 3.985445 7.393735 9.529424 4.758175 5.386458 21 C 4.716422 8.681741 10.846834 6.088247 6.769723 22 C 6.086484 9.793090 11.657472 6.970559 7.441669 23 C 6.769611 9.803299 11.291818 6.769517 6.941268 24 C 6.284256 8.684272 10.030449 5.600135 5.596708 25 C 4.968944 7.412339 9.081549 4.460966 4.674770 26 C 5.377876 2.377169 3.626236 2.342706 3.076127 27 C 6.457686 3.628786 2.349769 2.630108 3.657389 28 C 7.633732 4.084446 1.343109 4.016630 4.704661 29 C 7.934798 3.622226 2.351411 4.928972 5.235292 30 C 7.088314 2.350060 3.609663 4.782197 4.846138 31 C 5.790195 1.360788 4.066972 3.671190 3.816912 32 H 8.046910 7.143523 6.937787 4.545580 3.124875 33 H 7.344853 3.849460 4.637838 4.020084 2.136669 34 H 4.257609 4.772313 5.724313 0.971779 2.831157 35 H 2.971946 2.276000 6.291827 3.357947 4.135170 36 H 2.450809 7.380105 10.609604 6.059572 6.963864 37 H 4.446340 8.925569 11.332492 6.592909 7.467204 38 H 6.793522 10.776051 12.682366 7.996897 8.522244 39 H 7.105004 8.931219 9.917583 5.783096 5.473338 40 H 4.906765 6.570104 8.124594 3.605957 3.605067 41 H 6.542760 4.515775 2.595183 2.231588 3.694567 42 H 8.964183 4.511798 2.590794 5.971954 6.204926 43 H 7.566226 2.559839 4.510238 5.751265 5.601881 44 H 4.885656 2.301693 5.948312 3.356747 2.078129 45 H 3.942604 3.717353 6.779795 2.848993 2.039389 46 H 3.871143 4.542568 5.432900 2.595557 5.079651 47 H 2.999948 4.334802 6.619961 3.929017 5.924477 48 H 4.343758 3.339309 4.967368 3.389022 5.255495 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770701 5.831111 0.000000 9 N 7.694802 9.436014 7.617731 0.000000 10 C 1.326445 1.357048 5.045612 8.088457 0.000000 11 C 2.213724 1.320698 5.181964 9.868321 2.080605 12 C 2.425586 3.605202 3.063337 9.297255 3.462391 13 C 3.259910 4.323168 2.857392 9.771082 4.209570 14 C 4.482559 5.827469 2.491829 10.047914 5.594746 15 C 5.622537 6.795702 3.451333 10.877923 6.620258 16 C 4.480916 6.288807 1.302834 8.880054 5.743967 17 C 5.859747 8.000116 2.306131 7.769574 7.162815 18 C 4.683188 6.886210 1.376824 6.860422 5.949565 19 C 6.797877 8.677507 6.466297 1.168616 7.325116 20 C 4.703202 6.970688 2.447132 5.397569 5.836323 21 C 6.027028 8.287061 3.720370 4.834983 7.098996 22 C 6.504926 8.691738 4.861387 3.513410 7.411287 23 C 5.837916 7.891773 5.073300 2.593985 6.560424 24 C 4.451665 6.490064 4.227138 3.519078 5.160309 25 C 3.729258 5.946379 2.846927 4.842400 4.711115 26 C 4.122429 4.405601 4.360423 11.135885 4.727077 27 C 4.497570 4.357080 5.190482 11.471969 4.793687 28 C 5.634250 5.023926 6.545967 12.781886 5.730069 29 C 6.363624 5.670658 7.180057 13.732747 6.511619 30 C 6.106345 5.705515 6.610047 13.462807 6.463661 31 C 5.060752 5.111690 5.256298 12.220254 5.635574 32 H 2.100278 2.145866 5.608397 7.492122 1.081164 33 H 3.242263 2.150255 5.779460 10.919319 3.142847 34 H 2.723695 4.392445 2.021417 8.107608 3.741190 35 H 4.998136 6.192201 3.230894 10.745204 6.098865 36 H 6.781177 8.963824 3.348819 7.729651 8.074433 37 H 6.856644 9.126274 4.060779 5.643447 7.994209 38 H 7.586355 9.764398 5.823720 3.488801 8.474822 39 H 4.201604 6.005598 4.868453 3.499118 4.652020 40 H 2.656488 4.891469 2.506805 5.657134 3.697273 41 H 4.219661 4.222805 4.978029 10.801272 4.453203 42 H 7.325790 6.417016 8.261993 14.743209 7.362543 43 H 6.917193 6.473855 7.347118 14.284131 7.286174 44 H 3.269889 4.004398 3.897944 10.186625 4.140746 45 H 2.506328 4.204377 2.405331 8.516043 3.748813 46 H 5.484887 6.685959 3.401804 10.416009 6.410282 47 H 6.491148 7.805698 3.788020 11.183400 7.564693 48 H 6.047164 6.881336 4.410520 11.822524 6.916677 11 12 13 14 15 11 C 0.000000 12 C 2.531837 0.000000 13 C 3.314887 1.557815 0.000000 14 C 4.787757 2.558221 1.561102 0.000000 15 C 5.816835 3.916506 2.545224 1.530237 0.000000 16 C 5.409374 3.020089 2.526796 1.504351 2.491851 17 C 7.308467 4.987283 4.872814 3.915649 4.603585 18 C 6.338696 4.252522 4.222728 3.678949 4.514442 19 C 8.999600 8.255377 8.694273 8.911315 9.745485 20 C 6.683509 4.989699 5.153953 4.931467 5.775022 21 C 8.058892 6.371090 6.510423 6.150471 6.872018 22 C 8.657698 7.269227 7.518335 7.344193 8.091410 23 C 8.045813 7.040241 7.420135 7.539205 8.378610 24 C 6.663802 5.818156 6.262377 6.582814 7.505538 25 C 5.873163 4.654290 5.013458 5.221163 6.173971 26 C 3.315478 2.499489 1.522156 2.542645 2.962232 27 C 3.559197 3.547739 2.534957 3.645293 3.672882 28 C 4.280889 4.677242 3.808452 4.798719 4.669634 29 C 4.753968 5.034915 4.348184 5.148071 5.086631 30 C 4.569878 4.359198 3.844579 4.435765 4.598270 31 C 3.880935 3.091535 2.556443 3.126357 3.557320 32 H 3.123966 4.446949 5.129598 6.461135 7.435841 33 H 1.082529 2.869874 3.519472 4.925076 5.873725 34 H 3.876288 2.533424 1.919664 2.613033 3.319998 35 H 5.021694 2.736214 2.169031 1.096838 2.149662 36 H 8.304862 5.996514 5.947854 4.951997 5.569607 37 H 8.788152 6.892104 6.917132 6.317453 6.917280 38 H 9.741113 8.319234 8.542176 8.281075 8.964829 39 H 6.379989 5.959411 6.503253 7.055860 8.013081 40 H 4.789533 3.702644 4.140784 4.593557 5.633701 41 H 3.691277 3.786947 2.728595 3.889692 3.854397 42 H 5.589763 6.077999 5.431667 6.202374 6.057022 43 H 5.304397 5.041217 4.691340 5.105392 5.299993 44 H 2.768671 1.092122 2.193101 2.930195 4.278482 45 H 3.320727 1.090253 2.195055 2.689802 4.165237 46 H 5.873040 4.213740 2.743024 2.160915 1.093033 47 H 6.809236 4.729422 3.505629 2.179083 1.092904 48 H 5.842475 4.224292 2.825200 2.173788 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230708 1.373587 0.000000 19 C 7.721205 6.614922 5.691820 0.000000 20 C 3.585293 2.539222 1.463092 4.228959 0.000000 21 C 4.722739 3.042477 2.498409 3.715744 1.402570 22 C 5.972794 4.416821 3.768007 2.451196 2.423651 23 C 6.313168 5.214329 4.266472 1.425371 2.803589 24 C 5.514302 4.938497 3.753396 2.454068 2.420886 25 C 4.130456 3.759492 2.479058 3.721510 1.403969 26 C 3.871722 6.290646 5.725422 10.089925 6.665219 27 C 4.883919 7.254794 6.561405 10.480863 7.355581 28 C 6.145336 8.553257 7.919156 11.813271 8.738695 29 C 6.597499 9.033883 8.542818 12.736862 9.479305 30 C 5.891162 8.286194 7.925557 12.426466 8.961946 31 C 4.542920 6.927679 6.557850 11.161051 7.609818 32 H 6.463291 7.648894 6.359408 6.841451 6.003637 33 H 5.780152 7.840828 6.998204 10.030913 7.501233 34 H 2.565840 4.296283 3.254668 7.048042 3.805224 35 H 2.113627 4.283638 4.272440 9.604844 5.581853 36 H 3.497544 1.080777 2.214516 6.615229 2.945457 37 H 4.834862 2.756380 2.721707 4.586238 2.159762 38 H 6.868766 5.087399 4.645621 2.668935 3.409048 39 H 6.151841 5.875843 4.624532 2.673836 3.405607 40 H 3.745801 4.029775 2.687820 4.596806 2.160915 41 H 4.898570 7.130128 6.305802 9.843154 6.949938 42 H 7.664793 10.100937 9.624631 13.763917 10.557843 43 H 6.536126 8.859935 8.611923 13.238759 9.702416 44 H 3.590810 5.549396 5.013252 9.150741 5.845888 45 H 2.574740 4.138359 3.393018 7.449197 4.092921 46 H 2.797999 4.743795 4.453640 9.311944 5.549134 47 H 2.698268 4.364750 4.588921 10.034025 5.941037 48 H 3.443447 5.642561 5.546675 10.701970 6.790248 21 22 23 24 25 21 C 0.000000 22 C 1.383954 0.000000 23 C 2.413244 1.403793 0.000000 24 C 2.785597 2.424925 1.402888 0.000000 25 C 2.418017 2.793180 2.417883 1.385301 0.000000 26 C 8.020530 9.011985 8.857492 7.650734 6.458863 27 C 8.698418 9.592989 9.329830 8.090286 7.012329 28 C 10.083882 10.977077 10.688220 9.427820 8.376604 29 C 10.836006 11.799848 11.567944 10.307216 9.193294 30 C 10.308498 11.341822 11.199412 9.973909 8.785764 31 C 8.949890 10.001252 9.904045 8.711994 7.486301 32 H 7.151874 7.265814 6.258105 4.895375 4.735382 33 H 8.891944 9.576454 9.036296 7.669008 6.802466 34 H 5.138183 6.000744 5.814325 4.673886 3.505812 35 H 6.766421 7.991019 8.225450 7.283428 5.916934 36 H 2.950442 4.268134 5.286413 5.285129 4.289987 37 H 1.086717 2.137307 3.395111 3.872153 3.405075 38 H 2.149228 1.085065 2.156333 3.406428 3.878193 39 H 3.870750 3.406620 2.155498 1.085184 2.146970 40 H 3.405310 3.880890 3.402902 2.144992 1.087817 41 H 8.258097 9.067321 8.746289 7.520230 6.528180 42 H 11.914707 12.869433 12.615173 11.341671 10.250688 43 H 11.031657 12.098312 11.996079 10.787038 9.579693 44 H 7.190005 8.124825 7.938732 6.744901 5.589359 45 H 5.440518 6.353084 6.199129 5.056168 3.854063 46 H 6.620324 7.759582 7.991290 7.128482 5.870899 47 H 6.884564 8.177009 8.639636 7.909614 6.565958 48 H 7.929593 9.130109 9.352228 8.408458 7.089486 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826744 2.431095 1.387311 0.000000 30 C 2.445622 2.789800 2.385139 1.390981 0.000000 31 C 1.395939 2.381226 2.723878 2.394111 1.385054 32 H 5.707953 5.661687 6.586294 7.454582 7.491942 33 H 3.095469 3.360414 3.792684 4.000477 3.771152 34 H 3.183965 3.594059 4.979958 5.863169 5.624000 35 H 2.794460 4.089056 5.057251 5.111130 4.146402 36 H 7.358818 8.333144 9.626776 10.086361 9.304952 37 H 8.414836 9.155190 10.528408 11.224644 10.638250 38 H 10.040390 10.625113 12.011175 12.835206 12.365301 39 H 7.785378 8.113319 9.395296 10.308644 10.060103 40 H 5.530120 6.064134 7.407177 8.214280 7.834544 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412008 3.873416 3.383619 2.166010 1.084211 44 H 2.638577 3.838777 4.738926 4.789258 3.889914 45 H 3.446240 4.504160 5.703081 6.082977 5.349105 46 H 3.232294 3.589298 4.670102 5.358377 5.125986 47 H 3.992152 4.743005 5.667155 5.977928 5.401253 48 H 2.642627 3.241686 3.977825 4.240208 3.795651 31 32 33 34 35 31 C 0.000000 32 H 6.681156 0.000000 33 H 3.311336 4.157446 0.000000 34 H 4.424468 4.349692 4.522557 0.000000 35 H 2.860408 7.038759 4.983607 3.571683 0.000000 36 H 7.950660 8.499073 8.852602 5.333241 5.239458 37 H 9.273750 8.122615 9.552835 5.688383 6.871766 38 H 11.017609 8.291349 10.657776 7.031265 8.908584 39 H 8.866149 4.199292 7.432308 4.935372 7.758081 40 H 6.567644 3.851153 5.724862 2.705550 5.289059 41 H 3.369173 5.181330 3.780353 3.150816 4.567589 42 H 3.389199 8.273700 4.763778 6.915746 6.122863 43 H 2.135245 8.335599 4.411864 6.545138 4.610999 44 H 2.694539 5.176707 2.735898 3.574347 2.686778 45 H 4.028320 4.595688 3.813732 2.560736 2.888692 46 H 4.143330 7.119949 6.059909 2.934310 3.055466 47 H 4.402495 8.357869 6.865622 4.128795 2.535078 48 H 2.985597 7.793996 5.712571 3.982512 2.460687 36 37 38 39 40 36 H 0.000000 37 H 2.336212 0.000000 38 H 4.737112 2.467256 0.000000 39 H 6.296791 4.957305 4.299910 0.000000 40 H 4.760535 4.306679 4.965921 2.472249 0.000000 41 H 8.200795 8.767895 10.089472 7.507422 5.613363 42 H 11.148922 12.303136 13.906503 11.306881 9.261425 43 H 9.836947 11.316999 13.110297 10.893051 8.643386 44 H 6.513255 7.644237 9.154091 6.882811 4.675647 45 H 5.094167 5.955286 7.384598 5.316361 3.015848 46 H 5.713356 6.726011 8.628896 7.606831 5.361624 47 H 5.206094 6.757203 8.965450 8.532028 6.175070 48 H 6.605368 8.000276 10.024565 8.837259 6.453591 41 42 43 44 45 41 H 0.000000 42 H 4.290883 0.000000 43 H 4.956062 2.527415 0.000000 44 H 4.338460 5.777683 4.382320 0.000000 45 H 4.618484 7.135561 5.973111 1.771779 0.000000 46 H 3.466076 6.317587 5.956616 4.790941 4.451921 47 H 4.927812 6.900380 5.973795 5.025109 4.806629 48 H 3.648392 5.144153 4.468453 4.401969 4.699440 46 47 48 46 H 0.000000 47 H 1.774954 0.000000 48 H 1.771048 1.768731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363649 0.0799904 0.0657357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4125367221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4077515972 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.000095 0.000017 -0.000011 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002850 -0.000008041 -0.000000402 2 9 -0.000004999 -0.000003174 0.000002122 3 9 -0.000002558 0.000008364 0.000000541 4 8 0.000001348 0.000002107 -0.000004035 5 7 -0.000005589 0.000004886 0.000001109 6 7 -0.000001752 0.000004917 0.000001389 7 7 -0.000006236 0.000006464 0.000001290 8 7 0.000002517 -0.000003197 -0.000000277 9 7 0.000006493 0.000001432 -0.000002763 10 6 -0.000004199 0.000005217 0.000001702 11 6 -0.000004907 0.000003142 0.000002364 12 6 -0.000003418 -0.000001604 0.000000501 13 6 -0.000001011 0.000000692 0.000001706 14 6 0.000001841 -0.000004438 -0.000000383 15 6 0.000002534 -0.000003069 -0.000000878 16 6 -0.000000597 -0.000002542 -0.000001326 17 6 0.000005705 -0.000007237 -0.000001378 18 6 0.000002029 -0.000005215 -0.000000806 19 6 0.000006191 0.000000163 -0.000002467 20 6 0.000004560 -0.000003677 -0.000001068 21 6 0.000006540 -0.000004666 -0.000002319 22 6 0.000007162 -0.000003784 -0.000002546 23 6 0.000005267 -0.000000248 -0.000002583 24 6 0.000003057 0.000000276 -0.000001828 25 6 0.000002803 -0.000000164 -0.000001514 26 6 -0.000002539 0.000002032 0.000001510 27 6 -0.000002457 0.000004379 0.000000548 28 6 -0.000003283 0.000005571 0.000001279 29 6 -0.000005312 0.000004415 0.000001984 30 6 -0.000006182 0.000001379 0.000002710 31 6 -0.000004756 0.000000163 0.000002627 32 1 -0.000002967 0.000007676 0.000001082 33 1 -0.000007517 0.000004819 0.000003380 34 1 0.000000433 0.000002145 0.000000273 35 1 -0.000001449 -0.000004410 0.000000452 36 1 0.000004772 -0.000009216 -0.000001675 37 1 0.000007053 -0.000006460 -0.000003103 38 1 0.000008336 -0.000004574 -0.000003297 39 1 0.000002604 0.000002757 -0.000001106 40 1 0.000001971 0.000000327 -0.000000086 41 1 -0.000000226 0.000005532 0.000000108 42 1 -0.000006333 0.000005388 0.000002387 43 1 -0.000007667 0.000000224 0.000003331 44 1 -0.000005741 -0.000000967 0.000003254 45 1 -0.000002431 -0.000001531 0.000001207 46 1 0.000003603 -0.000000582 -0.000001505 47 1 0.000003088 -0.000004196 -0.000001038 48 1 0.000001366 -0.000001476 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009216 RMS 0.000003734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002979 RMS 0.000000578 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities 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 37 38 DE= -7.54D-10 DEPred=-5.71D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.42D-04 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 -1 ITU= 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00133 0.00310 0.00388 0.00565 0.00735 Eigenvalues --- 0.01033 0.01076 0.01426 0.01543 0.01619 Eigenvalues --- 0.01859 0.01937 0.01996 0.02058 0.02098 Eigenvalues --- 0.02140 0.02157 0.02163 0.02171 0.02194 Eigenvalues --- 0.02211 0.02219 0.02230 0.02234 0.02245 Eigenvalues --- 0.02254 0.02256 0.02277 0.02369 0.02443 Eigenvalues --- 0.02486 0.02933 0.03258 0.03424 0.04474 Eigenvalues --- 0.04659 0.05111 0.05435 0.05546 0.05588 Eigenvalues --- 0.05689 0.05946 0.06224 0.07015 0.07330 Eigenvalues --- 0.08227 0.08456 0.09179 0.09770 0.12828 Eigenvalues --- 0.15475 0.15567 0.15930 0.15968 0.15989 Eigenvalues --- 0.16000 0.16005 0.16015 0.16029 0.16041 Eigenvalues --- 0.16054 0.16284 0.16396 0.17928 0.18657 Eigenvalues --- 0.19789 0.20092 0.20664 0.21165 0.22314 Eigenvalues --- 0.22484 0.23019 0.23465 0.23536 0.23645 Eigenvalues --- 0.23851 0.24233 0.24784 0.25042 0.25264 Eigenvalues --- 0.25720 0.25941 0.26337 0.26525 0.28073 Eigenvalues --- 0.28641 0.29444 0.30477 0.31600 0.32885 Eigenvalues --- 0.33584 0.34253 0.34473 0.34519 0.34581 Eigenvalues --- 0.34750 0.34872 0.35273 0.35387 0.35406 Eigenvalues --- 0.35424 0.35487 0.35541 0.35712 0.35760 Eigenvalues --- 0.35924 0.36047 0.37075 0.37839 0.38655 Eigenvalues --- 0.40146 0.41634 0.41791 0.42611 0.43975 Eigenvalues --- 0.44633 0.45388 0.45471 0.45688 0.46471 Eigenvalues --- 0.46552 0.47042 0.47212 0.47443 0.47790 Eigenvalues --- 0.48201 0.48673 0.49461 0.50382 0.52557 Eigenvalues --- 0.53383 0.54199 0.56183 0.56974 0.57919 Eigenvalues --- 0.61585 0.64426 1.22630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.89579161D-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= 1.32530509D-03 Quartic linear search produced a step of 0.82989. Iteration 1 RMS(Cart)= 0.00014274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31231 0.00000 -0.00001 -0.00002 -0.00003 3.31228 R2 3.24378 -0.00000 -0.00000 0.00000 -0.00000 3.24378 R3 2.57152 -0.00000 -0.00000 -0.00000 -0.00000 2.57151 R4 2.53811 0.00000 -0.00000 0.00000 -0.00000 2.53811 R5 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R6 1.83640 0.00000 -0.00000 0.00000 0.00000 1.83640 R7 2.57007 0.00000 0.00000 0.00000 0.00000 2.57008 R8 2.55145 -0.00000 -0.00000 -0.00000 -0.00000 2.55145 R9 2.72613 -0.00000 0.00000 0.00000 0.00000 2.72613 R10 2.50662 -0.00000 0.00000 0.00000 0.00000 2.50662 R11 2.56445 0.00000 -0.00000 -0.00000 -0.00000 2.56445 R12 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R13 2.46200 0.00000 0.00001 0.00001 0.00001 2.46201 R14 2.60182 0.00000 -0.00000 -0.00000 -0.00000 2.60182 R15 2.20836 0.00000 0.00000 0.00000 0.00000 2.20836 R16 2.04310 0.00000 0.00000 0.00000 0.00000 2.04311 R17 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04568 R18 2.94384 0.00000 -0.00000 -0.00000 -0.00001 2.94384 R19 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R20 2.06028 -0.00000 -0.00000 -0.00000 -0.00000 2.06028 R21 2.95006 0.00000 0.00001 0.00000 0.00001 2.95006 R22 2.87646 -0.00000 -0.00000 -0.00001 -0.00001 2.87645 R23 2.89173 -0.00000 0.00000 0.00000 0.00000 2.89173 R24 2.84281 0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.07272 0.00000 -0.00000 -0.00000 -0.00000 2.07272 R26 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R27 2.06529 0.00000 0.00000 -0.00000 0.00000 2.06529 R28 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59570 -0.00000 0.00000 0.00000 0.00000 2.59570 R30 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R31 2.76484 0.00000 -0.00000 -0.00000 -0.00000 2.76484 R32 2.69356 0.00000 -0.00000 0.00000 -0.00000 2.69356 R33 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R34 2.65312 0.00000 0.00000 0.00000 0.00000 2.65312 R35 2.61529 0.00000 0.00000 0.00000 0.00000 2.61530 R36 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R37 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65278 R38 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R39 2.65107 -0.00000 0.00000 0.00000 0.00000 2.65108 R40 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R41 2.05070 0.00000 0.00000 -0.00000 -0.00000 2.05070 R42 2.05568 -0.00000 0.00000 -0.00000 -0.00000 2.05568 R43 2.63722 -0.00000 0.00000 -0.00000 0.00000 2.63722 R44 2.63794 -0.00000 -0.00000 -0.00000 -0.00000 2.63794 R45 2.62191 0.00000 -0.00000 -0.00000 -0.00000 2.62191 R46 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 R47 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R48 2.62857 0.00000 0.00000 -0.00000 0.00000 2.62857 R49 2.04827 0.00000 -0.00000 0.00000 0.00000 2.04827 R50 2.61737 -0.00000 0.00000 0.00000 0.00000 2.61737 R51 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 A1 1.55792 0.00000 0.00000 0.00000 0.00001 1.55792 A2 1.85461 -0.00000 0.00000 -0.00001 -0.00001 1.85460 A3 1.91172 -0.00000 0.00000 0.00000 0.00000 1.91173 A4 2.09167 0.00000 -0.00001 -0.00000 -0.00002 2.09165 A5 2.26965 0.00000 0.00000 0.00000 0.00001 2.26965 A6 1.77487 0.00000 -0.00000 0.00000 -0.00000 1.77486 A7 1.77962 0.00000 0.00000 -0.00000 0.00000 1.77962 A8 1.96656 0.00000 -0.00000 -0.00001 -0.00001 1.96655 A9 2.02389 -0.00000 0.00000 0.00000 0.00000 2.02389 A10 2.11411 0.00000 -0.00000 -0.00000 -0.00000 2.11411 A11 2.14516 0.00000 0.00000 0.00000 0.00000 2.14516 A12 1.93439 0.00000 -0.00000 0.00000 -0.00000 1.93439 A13 2.13799 -0.00000 0.00000 0.00000 0.00001 2.13799 A14 2.21074 0.00000 -0.00000 -0.00000 -0.00000 2.21074 A15 1.94025 -0.00000 -0.00000 -0.00000 -0.00001 1.94025 A16 1.90877 0.00000 0.00001 0.00001 0.00002 1.90878 A17 1.85743 0.00000 -0.00001 -0.00001 -0.00002 1.85741 A18 1.92813 0.00000 0.00000 0.00001 0.00002 1.92815 A19 1.93275 0.00000 -0.00000 -0.00001 -0.00001 1.93274 A20 1.89466 -0.00000 0.00000 0.00000 0.00001 1.89466 A21 1.92933 0.00000 -0.00000 -0.00001 -0.00001 1.92931 A22 1.92321 -0.00000 -0.00000 0.00001 0.00001 1.92321 A23 1.85395 -0.00000 0.00000 -0.00000 0.00000 1.85395 A24 1.92362 0.00000 0.00000 0.00001 0.00001 1.92363 A25 1.89344 -0.00000 0.00000 0.00001 0.00001 1.89345 A26 1.93910 -0.00000 -0.00000 -0.00002 -0.00002 1.93908 A27 1.93447 -0.00000 -0.00001 -0.00000 -0.00001 1.93446 A28 1.93763 0.00000 0.00001 0.00000 0.00001 1.93764 A29 1.88691 -0.00000 -0.00000 0.00000 0.00000 1.88691 A30 1.92679 -0.00000 -0.00000 -0.00001 -0.00001 1.92679 A31 1.89721 0.00000 -0.00000 -0.00000 -0.00001 1.89720 A32 1.87907 -0.00000 0.00001 0.00001 0.00001 1.87908 A33 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A34 1.94170 -0.00000 -0.00000 -0.00000 -0.00000 1.94169 A35 1.93445 -0.00000 -0.00000 -0.00000 -0.00000 1.93445 A36 1.89510 0.00000 -0.00000 0.00000 0.00000 1.89510 A37 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A38 1.88571 0.00000 -0.00000 0.00000 0.00000 1.88571 A39 1.97803 -0.00000 -0.00000 0.00000 0.00000 1.97803 A40 2.12318 -0.00000 0.00001 0.00001 0.00002 2.12320 A41 2.18180 0.00000 -0.00001 -0.00002 -0.00002 2.18177 A42 1.93325 0.00000 -0.00000 -0.00000 -0.00001 1.93324 A43 2.10585 -0.00000 -0.00000 0.00000 -0.00000 2.10585 A44 2.24316 -0.00000 0.00000 0.00000 0.00001 2.24317 A45 1.98893 -0.00000 -0.00000 0.00000 0.00000 1.98893 A46 2.07664 0.00000 0.00000 0.00001 0.00001 2.07665 A47 2.21699 -0.00000 -0.00000 -0.00001 -0.00001 2.21698 A48 2.11766 -0.00000 0.00000 -0.00000 0.00000 2.11766 A49 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08874 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A52 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09146 A53 2.08209 0.00000 -0.00000 -0.00000 -0.00000 2.08208 A54 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A55 2.10396 0.00000 -0.00000 -0.00000 -0.00000 2.10395 A56 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A57 2.09587 -0.00000 0.00000 0.00000 0.00000 2.09587 A58 2.10106 0.00000 0.00000 -0.00000 -0.00000 2.10106 A59 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A60 2.09903 0.00000 -0.00000 -0.00000 -0.00000 2.09903 A61 2.08609 -0.00000 0.00000 0.00000 0.00000 2.08610 A62 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A63 2.10201 -0.00000 0.00000 0.00000 0.00000 2.10201 A64 2.08980 0.00000 -0.00000 -0.00000 -0.00000 2.08979 A65 2.09119 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A66 2.10454 -0.00000 -0.00000 -0.00000 -0.00000 2.10454 A67 2.13425 -0.00000 0.00000 0.00000 0.00000 2.13426 A68 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 A69 2.09331 0.00000 0.00000 0.00000 0.00000 2.09332 A70 2.08599 -0.00000 -0.00000 -0.00000 -0.00000 2.08599 A71 2.10380 0.00000 -0.00000 0.00000 -0.00000 2.10380 A72 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A73 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A74 2.13561 -0.00000 -0.00000 -0.00000 -0.00000 2.13561 A75 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 A76 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A77 2.12242 0.00000 -0.00000 0.00000 0.00000 2.12242 A78 2.08006 -0.00000 0.00000 0.00000 0.00000 2.08007 A79 2.12263 0.00000 -0.00000 0.00000 -0.00000 2.12263 A80 2.08049 -0.00000 -0.00000 -0.00000 -0.00000 2.08049 A81 2.07956 -0.00000 0.00000 0.00000 0.00000 2.07956 A82 2.05438 0.00000 -0.00000 -0.00000 -0.00000 2.05438 A83 2.14922 0.00000 -0.00000 -0.00000 -0.00000 2.14922 A84 3.13945 -0.00000 -0.00001 -0.00000 -0.00001 3.13945 A85 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D1 0.00534 -0.00000 0.00001 -0.00001 0.00000 0.00535 D2 3.12772 -0.00000 0.00000 -0.00002 -0.00002 3.12770 D3 0.00283 0.00000 -0.00002 0.00001 -0.00000 0.00282 D4 3.10211 0.00000 -0.00001 -0.00001 -0.00003 3.10209 D5 0.97477 0.00000 0.00002 0.00007 0.00009 0.97487 D6 -1.15578 -0.00000 0.00002 0.00006 0.00008 -1.15570 D7 3.02546 0.00000 0.00002 0.00008 0.00010 3.02556 D8 0.01974 -0.00000 0.00002 -0.00003 -0.00001 0.01973 D9 3.02365 -0.00000 -0.00001 -0.00005 -0.00006 3.02359 D10 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-0.00000 -0.00000 -0.00000 -3.13984 D120 0.00131 0.00000 -0.00000 -0.00000 -0.00000 0.00131 D121 3.13461 0.00000 0.00000 0.00000 0.00000 3.13462 D122 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00654 D124 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13994 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000741 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-4.645543D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132253 7.206898 6.384660 2 9 0 -1.957463 11.068913 3.111660 3 9 0 2.023097 9.529258 -0.241385 4 8 0 0.866792 8.099846 4.170873 5 7 0 1.465916 10.549752 5.228755 6 7 0 2.296658 9.889669 6.079538 7 7 0 3.471238 11.315117 4.750846 8 7 0 -0.583151 7.483527 6.448936 9 7 0 3.964666 5.643994 12.276752 10 6 0 3.477344 10.395906 5.749138 11 6 0 2.188765 11.374292 4.440991 12 6 0 0.072731 10.182413 5.156564 13 6 0 -0.158842 9.058610 4.102896 14 6 0 -1.546164 8.380833 4.333136 15 6 0 -1.838973 7.354092 3.236917 16 6 0 -1.611771 7.733035 5.689278 17 6 0 -2.280508 6.641506 7.763557 18 6 0 -0.933232 6.875335 7.633498 19 6 0 3.132149 5.849917 11.482916 20 6 0 0.109671 6.589790 8.619120 21 6 0 -0.112964 5.698865 9.679254 22 6 0 0.872312 5.454190 10.619839 23 6 0 2.114475 6.099974 10.516742 24 6 0 2.345494 6.989645 9.456923 25 6 0 1.354857 7.230592 8.519034 26 6 0 -0.073726 9.674638 2.713576 27 6 0 0.941033 9.300091 1.831785 28 6 0 1.036613 9.907378 0.587963 29 6 0 0.152266 10.892264 0.172553 30 6 0 -0.863882 11.275235 1.041809 31 6 0 -0.957185 10.665510 2.281932 32 1 0 4.379630 10.089377 6.259860 33 1 0 1.736230 11.993446 3.676970 34 1 0 0.882467 7.782803 5.089346 35 1 0 -2.316548 9.160843 4.299277 36 1 0 -2.811133 6.209989 8.600402 37 1 0 -1.063243 5.177393 9.756657 38 1 0 0.696478 4.759766 11.434838 39 1 0 3.304213 7.492183 9.379875 40 1 0 1.535425 7.935603 7.710517 41 1 0 1.656265 8.544525 2.131527 42 1 0 0.262854 11.344363 -0.806327 43 1 0 -1.584259 12.039475 0.772539 44 1 0 -0.522173 11.064759 4.911032 45 1 0 -0.208049 9.840992 6.153180 46 1 0 -1.027907 6.622987 3.188168 47 1 0 -2.774724 6.823735 3.430649 48 1 0 -1.920850 7.839685 2.261393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196905 0.000000 3 F 8.710653 5.427551 0.000000 4 O 4.657314 4.232459 4.779987 0.000000 5 N 5.801202 4.058466 5.592342 2.734978 0.000000 6 N 6.063286 5.319442 6.337097 2.981776 1.360027 7 N 7.946881 5.676120 5.496251 4.178215 2.198977 8 N 2.564874 5.087351 7.465785 2.769793 3.884488 9 N 9.355516 12.186069 13.250235 9.018499 8.943404 10 C 7.366168 6.078351 6.225133 3.818088 2.083341 11 C 7.032657 4.364812 5.035498 3.541550 1.350167 12 C 4.542448 3.014830 5.776538 2.437049 1.442606 13 C 4.180485 2.873832 4.884173 1.405622 2.476066 14 C 2.846499 2.981098 5.914790 2.434674 3.818241 15 C 3.406248 3.718821 5.634316 2.957970 5.010185 16 C 1.752782 4.229858 7.184111 2.929740 4.197396 17 C 1.716536 6.430120 9.536206 4.993959 5.977901 18 C 2.550534 6.251573 8.820259 4.090145 5.004002 19 C 8.190015 11.100450 12.338022 7.978722 7.998707 20 C 3.985437 7.393761 9.529439 4.758193 5.386582 21 C 4.716421 8.681756 10.846832 6.088259 6.769853 22 C 6.086482 9.793134 11.657472 6.970558 7.441834 23 C 6.769604 9.803381 11.291839 6.769509 6.941467 24 C 6.284243 8.684367 10.030491 5.600128 5.596912 25 C 4.968930 7.412413 9.081594 4.460977 4.674943 26 C 5.377842 2.377170 3.626237 2.342703 3.076109 27 C 6.457692 3.628787 2.349769 2.630101 3.657398 28 C 7.633724 4.084447 1.343109 4.016622 4.704668 29 C 7.934750 3.622225 2.351412 4.928966 5.235281 30 C 7.088225 2.350059 3.609663 4.782192 4.846112 31 C 5.790104 1.360787 4.066974 3.671188 3.816882 32 H 8.046903 7.143487 6.937807 4.545562 3.124877 33 H 7.344710 3.849378 4.637673 4.019948 2.136670 34 H 4.257639 4.772312 5.724319 0.971779 2.831228 35 H 2.971885 2.275985 6.291729 3.357954 4.135218 36 H 2.450808 7.379986 10.609643 6.059655 6.963813 37 H 4.446353 8.925560 11.332478 6.592932 7.467314 38 H 6.793522 10.776086 12.682356 7.996895 8.522408 39 H 7.104984 8.931335 9.917639 5.783077 5.473560 40 H 4.906743 6.570189 8.124672 3.605985 3.605239 41 H 6.542805 4.515776 2.595183 2.231578 3.694590 42 H 8.964133 4.511797 2.590796 5.971947 6.204916 43 H 7.566108 2.559836 4.510239 5.751261 5.601848 44 H 4.885406 2.301698 5.948408 3.356750 2.078143 45 H 3.942462 3.717403 6.779797 2.848932 2.039377 46 H 3.871278 4.542707 5.432943 2.595516 5.079629 47 H 3.000137 4.334883 6.619878 3.928998 5.924476 48 H 4.343875 3.339493 4.967220 3.388915 5.255462 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770846 5.831180 0.000000 9 N 7.695029 9.436333 7.617740 0.000000 10 C 1.326445 1.357046 5.045719 8.088751 0.000000 11 C 2.213726 1.320700 5.182028 9.868601 2.080606 12 C 2.425579 3.605201 3.063396 9.297392 3.462385 13 C 3.259947 4.323094 2.857416 9.771123 4.209551 14 C 4.482610 5.827420 2.491819 10.047914 5.594748 15 C 5.622552 6.795590 3.451218 10.877743 6.620205 16 C 4.480981 6.288795 1.302840 8.880065 5.744001 17 C 5.859773 8.000103 2.306133 7.769566 7.162839 18 C 4.683289 6.886269 1.376823 6.860424 5.949656 19 C 6.798098 8.677797 6.466304 1.168616 7.325393 20 C 4.703360 6.970824 2.447134 5.397573 5.836483 21 C 6.027195 8.287219 3.720357 4.834984 7.099177 22 C 6.505118 8.691948 4.861379 3.513409 7.411509 23 C 5.838130 7.892026 5.073308 2.593985 6.560677 24 C 4.451883 6.490314 4.227158 3.519081 5.160559 25 C 3.729453 5.946567 2.846955 4.842401 4.711314 26 C 4.122458 4.405498 4.360435 11.135935 4.727046 27 C 4.497636 4.356969 5.190484 11.471998 4.793677 28 C 5.634308 5.023816 6.545968 12.781930 5.730057 29 C 6.363653 5.670550 7.180063 13.732821 6.511590 30 C 6.106351 5.705419 6.610059 13.462901 6.463622 31 C 5.060755 5.111600 5.256314 12.220339 5.635535 32 H 2.100279 2.145866 5.608511 7.492437 1.081165 33 H 3.242266 2.150254 5.779506 10.919603 3.142848 34 H 2.723839 4.392443 2.021408 8.107605 3.741258 35 H 4.998219 6.192195 3.230958 10.745324 6.098906 36 H 6.781175 8.963794 3.348822 7.729641 8.074438 37 H 6.856798 9.126408 4.060759 5.643444 7.994373 38 H 7.586549 9.764613 5.823706 3.488800 8.475050 39 H 4.201825 6.005883 4.868478 3.499128 4.652293 40 H 2.656679 4.891639 2.506855 5.657136 3.697451 41 H 4.219752 4.222693 4.978024 10.801268 4.453206 42 H 7.325820 6.416912 8.261999 14.743290 7.362516 43 H 6.917183 6.473768 7.347133 14.284245 7.286129 44 H 3.269871 4.004457 3.897960 10.186769 4.140764 45 H 2.506262 4.204371 2.405372 8.516130 3.748772 46 H 5.484886 6.685833 3.401610 10.415689 6.410209 47 H 6.491185 7.805605 3.787924 11.183233 7.564664 48 H 6.047152 6.881179 4.410420 11.822342 6.916584 11 12 13 14 15 11 C 0.000000 12 C 2.531841 0.000000 13 C 3.314808 1.557811 0.000000 14 C 4.787705 2.558231 1.561106 0.000000 15 C 5.816741 3.916511 2.545219 1.530239 0.000000 16 C 5.409348 3.020064 2.526808 1.504350 2.491845 17 C 7.308428 4.987201 4.872812 3.915649 4.603607 18 C 6.338737 4.252521 4.222738 3.678940 4.514365 19 C 8.999856 8.255501 8.694310 8.911314 9.745312 20 C 6.683626 4.989750 5.153974 4.931459 5.774901 21 C 8.059022 6.371140 6.510435 6.150447 6.871870 22 C 8.657876 7.269305 7.518354 7.344174 8.091244 23 C 8.046036 7.040351 7.420169 7.539203 8.378449 24 C 6.664028 5.818274 6.262421 6.582826 7.505402 25 C 5.873337 4.654385 5.013502 5.221180 6.173861 26 C 3.315366 2.499495 1.522152 2.542632 2.962249 27 C 3.559087 3.547759 2.534953 3.645263 3.672839 28 C 4.280784 4.677267 3.808448 4.798687 4.669607 29 C 4.753866 5.034935 4.348180 5.148048 5.086651 30 C 4.569782 4.359210 3.844576 4.435753 4.598333 31 C 3.880839 3.091540 2.556441 3.126353 3.557392 32 H 3.123969 4.446943 5.129591 6.461147 7.435791 33 H 1.082528 2.869890 3.519371 4.925001 5.873613 34 H 3.876283 2.533440 1.919659 2.612995 3.319868 35 H 5.021682 2.736275 2.169035 1.096837 2.149659 36 H 8.304800 5.996403 5.947844 4.951997 5.569653 37 H 8.788254 6.892135 6.917138 6.317422 6.917137 38 H 9.741292 8.319309 8.542189 8.281048 8.964650 39 H 6.380248 5.959545 6.503303 7.055879 8.012950 40 H 4.789701 3.702743 4.140846 4.593596 5.633632 41 H 3.691173 3.786965 2.728588 3.889657 3.854311 42 H 5.589667 6.078021 5.431664 6.202349 6.057043 43 H 5.304312 5.041226 4.691338 5.105385 5.300080 44 H 2.768743 1.092122 2.193109 2.930184 4.278513 45 H 3.320740 1.090252 2.195041 2.689828 4.165234 46 H 5.872942 4.213728 2.743039 2.160918 1.093032 47 H 6.809154 4.729429 3.505627 2.179082 1.092904 48 H 5.842348 4.224305 2.825170 2.173787 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.437474 0.000000 18 C 2.230707 1.373588 0.000000 19 C 7.721214 6.614915 5.691821 0.000000 20 C 3.585295 2.539216 1.463090 4.228962 0.000000 21 C 4.722731 3.042485 2.498408 3.715746 1.402569 22 C 5.972791 4.416824 3.768007 2.451197 2.423651 23 C 6.313177 5.214323 4.266474 1.425371 2.803592 24 C 5.514320 4.938480 3.753397 2.454069 2.420888 25 C 4.130478 3.759474 2.479059 3.721509 1.403970 26 C 3.871719 6.290635 5.725424 10.089968 6.665236 27 C 4.883925 7.254813 6.561416 10.480888 7.355597 28 C 6.145333 8.553266 7.919163 11.813309 8.738712 29 C 6.597485 9.033863 8.542817 12.736926 9.479324 30 C 5.891136 8.286143 7.925547 12.426546 8.961966 31 C 4.542896 6.927627 6.557840 11.161125 7.609837 32 H 6.463342 7.648945 6.359517 6.841750 6.003812 33 H 5.780104 7.840768 6.998229 10.031168 7.501336 34 H 2.565857 4.296322 3.254685 7.048039 3.805233 35 H 2.113634 4.283643 4.272486 9.604957 5.581925 36 H 3.497540 1.080777 2.214520 6.615220 2.945453 37 H 4.834848 2.756412 2.721711 4.586237 2.159765 38 H 6.868756 5.087406 4.645619 2.668939 3.409047 39 H 6.151862 5.875818 4.624530 2.673841 3.405607 40 H 3.745835 4.029745 2.687819 4.596804 2.160913 41 H 4.898588 7.130177 6.305821 9.843151 6.949950 42 H 7.664776 10.100914 9.624629 13.763985 10.557863 43 H 6.536092 8.859862 8.611906 13.238856 9.702437 44 H 3.590721 5.549217 5.013189 9.150864 5.845895 45 H 2.574709 4.138250 3.392986 7.449274 4.092935 46 H 2.797974 4.743789 4.453493 9.311636 5.548912 47 H 2.698275 4.364807 4.588865 10.033866 5.940933 48 H 3.443443 5.642587 5.546608 10.701797 6.790135 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413246 1.403793 0.000000 24 C 2.785598 2.424924 1.402890 0.000000 25 C 2.418015 2.793176 2.417882 1.385299 0.000000 26 C 8.020536 9.012001 8.857531 7.650788 6.458913 27 C 8.698420 9.592995 9.329855 8.090328 7.012373 28 C 10.083883 10.977086 10.688254 9.427873 8.376655 29 C 10.836010 11.799868 11.567997 10.307289 9.193356 30 C 10.308504 11.341851 11.199477 9.973992 8.785831 31 C 8.949897 10.001280 9.904106 8.712071 7.486364 32 H 7.152080 7.266061 6.258379 4.895637 4.735585 33 H 8.892058 9.576620 9.036513 7.669230 6.802632 34 H 5.138185 6.000741 5.814326 4.673893 3.505831 35 H 6.766479 7.991095 8.225555 7.283546 5.917046 36 H 2.950472 4.268152 5.286404 5.285100 4.289956 37 H 1.086717 2.137305 3.395110 3.872154 3.405076 38 H 2.149227 1.085065 2.156333 3.406429 3.878190 39 H 3.870751 3.406621 2.155502 1.085184 2.146967 40 H 3.405307 3.880887 3.402901 2.144990 1.087817 41 H 8.258096 9.067314 8.746291 7.520247 6.528209 42 H 11.914710 12.869454 12.615229 11.341749 10.250753 43 H 11.031665 12.098348 11.996158 10.787134 9.579767 44 H 7.190008 8.124872 7.938828 6.745013 5.589432 45 H 5.440539 6.353129 6.199194 5.056232 3.854105 46 H 6.620070 7.759295 7.991002 7.128223 5.870680 47 H 6.884429 8.176855 8.639491 7.909496 6.565868 48 H 7.929453 9.129948 9.352071 8.408324 7.089380 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409409 1.387454 0.000000 29 C 2.826744 2.431094 1.387312 0.000000 30 C 2.445620 2.789798 2.385139 1.390981 0.000000 31 C 1.395938 2.381225 2.723881 2.394113 1.385054 32 H 5.707935 5.661693 6.586297 7.454565 7.491911 33 H 3.095309 3.360239 3.792507 4.000310 3.771006 34 H 3.183964 3.594063 4.979963 5.863172 5.623999 35 H 2.794402 4.088978 5.057159 5.111038 4.146323 36 H 7.358798 8.333166 9.626787 10.086331 9.304883 37 H 8.414829 9.155182 10.528395 11.224627 10.638233 38 H 10.040398 10.625111 12.011174 12.835216 12.365319 39 H 7.785443 8.113372 9.395366 10.308739 10.060211 40 H 5.530193 6.064207 7.407259 8.214369 7.834633 41 H 2.146814 1.082720 2.150332 3.407561 3.872390 42 H 3.910369 3.405674 2.146549 1.083896 2.165622 43 H 3.412006 3.873413 3.383619 2.166010 1.084211 44 H 2.638627 3.838852 4.739016 4.789343 3.889981 45 H 3.446243 4.504155 5.703090 6.083001 5.349139 46 H 3.232379 3.589343 4.670175 5.358495 5.126126 47 H 3.992146 4.742948 5.667099 5.977909 5.401271 48 H 2.642610 3.241562 3.977727 4.240201 3.795731 31 32 33 34 35 31 C 0.000000 32 H 6.681125 0.000000 33 H 3.311198 4.157447 0.000000 34 H 4.424465 4.349774 4.522524 0.000000 35 H 2.860345 7.038811 4.983565 3.571680 0.000000 36 H 7.950589 8.499109 8.852518 5.333287 5.239450 37 H 9.273737 8.122810 9.552917 5.688387 6.871800 38 H 11.017627 8.291607 10.657942 7.031260 8.908650 39 H 8.866246 4.199575 7.432568 4.935378 7.758212 40 H 6.567727 3.851317 5.725025 2.705594 5.289184 41 H 3.369173 5.181353 3.780191 3.150821 4.567519 42 H 3.389201 8.273683 4.763622 6.915749 6.122766 43 H 2.135244 8.335559 4.411744 6.545137 4.610927 44 H 2.694587 5.176715 2.736011 3.574359 2.686805 45 H 4.028349 4.595636 3.813777 2.560685 2.888828 46 H 4.143460 7.119874 6.059803 2.934141 3.055465 47 H 4.402527 8.357848 6.865515 4.128696 2.535057 48 H 2.985693 7.793902 5.712427 3.982354 2.460692 36 37 38 39 40 36 H 0.000000 37 H 2.336300 0.000000 38 H 4.737141 2.467250 0.000000 39 H 6.296749 4.957306 4.299913 0.000000 40 H 4.760484 4.306679 4.965918 2.472244 0.000000 41 H 8.200857 8.767891 10.089459 7.507443 5.613422 42 H 11.148890 12.303117 13.906512 11.306983 9.261518 43 H 9.836847 11.316978 13.110322 10.893175 8.643479 44 H 6.513032 7.644208 9.154130 6.882956 4.675729 45 H 5.094029 5.955297 7.384642 5.316432 3.015876 46 H 5.713383 6.725775 8.628596 7.606576 5.361462 47 H 5.206184 6.757069 8.965280 8.531915 6.175022 48 H 6.605418 8.000142 10.024390 8.837128 6.453525 41 42 43 44 45 41 H 0.000000 42 H 4.290883 0.000000 43 H 4.956060 2.527415 0.000000 44 H 4.338528 5.777771 4.382376 0.000000 45 H 4.618461 7.135588 5.973155 1.771782 0.000000 46 H 3.466061 6.317709 5.956772 4.790967 4.451856 47 H 4.927728 6.900357 5.973835 5.025117 4.806645 48 H 3.648208 5.144147 4.468581 4.402043 4.699460 46 47 48 46 H 0.000000 47 H 1.774955 0.000000 48 H 1.771048 1.768733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363663 0.0799892 0.0657356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4095933561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4048082496 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.000390 0.000075 -0.000031 Rot= 1.000000 -0.000001 -0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000783 -0.000008202 0.000000212 2 9 -0.000005155 -0.000002851 0.000002608 3 9 -0.000002699 0.000008425 0.000000690 4 8 0.000000779 0.000001122 -0.000003050 5 7 -0.000007089 0.000003624 0.000003928 6 7 -0.000001211 0.000003751 -0.000001249 7 7 -0.000007487 0.000008886 0.000001128 8 7 0.000000661 -0.000001740 -0.000001944 9 7 0.000006164 0.000001775 -0.000003274 10 6 -0.000004792 0.000004891 0.000002751 11 6 -0.000001919 0.000002908 0.000001421 12 6 -0.000002944 -0.000001356 0.000001532 13 6 -0.000002604 0.000000219 0.000001963 14 6 0.000001613 -0.000004606 -0.000001411 15 6 0.000001350 -0.000003234 -0.000000503 16 6 0.000006963 -0.000001884 -0.000001050 17 6 0.000005678 -0.000007217 -0.000002159 18 6 0.000000748 -0.000005377 -0.000000386 19 6 0.000006425 -0.000000547 -0.000001659 20 6 0.000006280 -0.000003085 0.000000562 21 6 0.000006618 -0.000005535 -0.000002065 22 6 0.000006601 -0.000003614 -0.000001670 23 6 0.000005659 0.000000637 -0.000003779 24 6 0.000003447 0.000000019 -0.000001134 25 6 0.000001136 0.000000342 -0.000002737 26 6 -0.000002489 0.000001985 0.000000037 27 6 -0.000001744 0.000004300 0.000000678 28 6 -0.000003325 0.000006186 0.000001249 29 6 -0.000005634 0.000003968 0.000002002 30 6 -0.000006071 0.000001679 0.000002550 31 6 -0.000004558 0.000000483 0.000001911 32 1 -0.000003248 0.000007826 0.000000944 33 1 -0.000007640 0.000004222 0.000003065 34 1 0.000000830 0.000001405 0.000001030 35 1 -0.000001106 -0.000004217 0.000001331 36 1 0.000005488 -0.000009649 -0.000001646 37 1 0.000006946 -0.000006059 -0.000003870 38 1 0.000008656 -0.000004663 -0.000003527 39 1 0.000002759 0.000002577 -0.000000583 40 1 0.000002195 -0.000000335 -0.000000829 41 1 -0.000000433 0.000005616 -0.000000113 42 1 -0.000006333 0.000005401 0.000002490 43 1 -0.000007619 0.000000221 0.000003299 44 1 -0.000005541 -0.000000967 0.000002573 45 1 -0.000003369 -0.000000831 0.000002082 46 1 0.000003948 -0.000000702 -0.000001667 47 1 0.000003430 -0.000004094 -0.000001106 48 1 0.000001419 -0.000001704 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009649 RMS 0.000003838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003169 RMS 0.000000584 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities 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 37 38 39 DE= -5.79D-10 DEPred=-4.65D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.37D-04 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 ITU= -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00116 0.00295 0.00380 0.00479 0.00729 Eigenvalues --- 0.01034 0.01104 0.01427 0.01533 0.01618 Eigenvalues --- 0.01864 0.01946 0.02032 0.02058 0.02101 Eigenvalues --- 0.02143 0.02157 0.02167 0.02170 0.02189 Eigenvalues --- 0.02212 0.02225 0.02231 0.02235 0.02248 Eigenvalues --- 0.02255 0.02259 0.02274 0.02394 0.02453 Eigenvalues --- 0.02544 0.02970 0.03399 0.03554 0.04520 Eigenvalues --- 0.04653 0.05110 0.05434 0.05536 0.05559 Eigenvalues --- 0.05690 0.05949 0.06258 0.07040 0.07321 Eigenvalues --- 0.08224 0.08481 0.09167 0.09730 0.12805 Eigenvalues --- 0.15540 0.15608 0.15934 0.15972 0.15989 Eigenvalues --- 0.16000 0.16005 0.16017 0.16030 0.16044 Eigenvalues --- 0.16069 0.16306 0.16417 0.17810 0.18726 Eigenvalues --- 0.19868 0.20106 0.20865 0.21106 0.22397 Eigenvalues --- 0.22485 0.23054 0.23462 0.23569 0.23819 Eigenvalues --- 0.24196 0.24319 0.24782 0.25044 0.25371 Eigenvalues --- 0.25783 0.26018 0.26458 0.26549 0.28159 Eigenvalues --- 0.28540 0.30027 0.30721 0.31715 0.32867 Eigenvalues --- 0.33511 0.34266 0.34474 0.34524 0.34559 Eigenvalues --- 0.34841 0.34882 0.35274 0.35391 0.35406 Eigenvalues --- 0.35443 0.35490 0.35542 0.35720 0.35815 Eigenvalues --- 0.35918 0.36059 0.37096 0.38006 0.39097 Eigenvalues --- 0.40180 0.41670 0.41792 0.42581 0.44146 Eigenvalues --- 0.44703 0.45458 0.45470 0.45747 0.46474 Eigenvalues --- 0.46715 0.47068 0.47272 0.47643 0.47936 Eigenvalues --- 0.48241 0.48767 0.49497 0.50415 0.52581 Eigenvalues --- 0.53604 0.54066 0.55702 0.56808 0.57880 Eigenvalues --- 0.62657 0.64045 1.22675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.69372513D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94242 0.05758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31228 0.00000 0.00000 0.00001 0.00001 3.31228 R2 3.24378 0.00000 0.00000 0.00000 0.00000 3.24378 R3 2.57151 -0.00000 0.00000 -0.00000 -0.00000 2.57151 R4 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R5 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 0.00000 -0.00000 0.00000 0.00000 1.83640 R7 2.57008 -0.00000 -0.00000 0.00000 -0.00000 2.57008 R8 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R9 2.72613 -0.00000 -0.00000 -0.00000 -0.00000 2.72613 R10 2.50662 -0.00000 -0.00000 -0.00000 -0.00000 2.50662 R11 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R12 2.49576 -0.00000 -0.00000 -0.00000 -0.00000 2.49576 R13 2.46201 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0.00000 2.76484 R32 2.69356 0.00000 0.00000 0.00000 0.00000 2.69356 R33 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R34 2.65312 -0.00000 -0.00000 -0.00000 -0.00000 2.65312 R35 2.61530 0.00000 -0.00000 -0.00000 -0.00000 2.61530 R36 2.05360 -0.00000 -0.00000 -0.00000 -0.00000 2.05360 R37 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R38 2.05048 -0.00000 -0.00000 -0.00000 -0.00000 2.05048 R39 2.65108 -0.00000 -0.00000 -0.00000 -0.00000 2.65108 R40 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R41 2.05070 0.00000 0.00000 0.00000 0.00000 2.05070 R42 2.05568 -0.00000 0.00000 -0.00000 -0.00000 2.05568 R43 2.63722 -0.00000 -0.00000 -0.00000 -0.00000 2.63722 R44 2.63794 -0.00000 0.00000 -0.00000 -0.00000 2.63794 R45 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R46 2.04604 -0.00000 -0.00000 0.00000 0.00000 2.04604 R47 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R48 2.62857 -0.00000 -0.00000 -0.00000 -0.00000 2.62857 R49 2.04827 0.00000 -0.00000 0.00000 0.00000 2.04827 R50 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.249164D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132250 7.206853 6.384643 2 9 0 -1.957457 11.068914 3.111681 3 9 0 2.023097 9.529284 -0.241381 4 8 0 0.866783 8.099827 4.170868 5 7 0 1.465922 10.549741 5.228741 6 7 0 2.296677 9.889662 6.079515 7 7 0 3.471239 11.315102 4.750798 8 7 0 -0.583153 7.483540 6.448943 9 7 0 3.964643 5.644031 12.276789 10 6 0 3.477356 10.395903 5.749103 11 6 0 2.188766 11.374258 4.440947 12 6 0 0.072737 10.182400 5.156568 13 6 0 -0.158843 9.058601 4.102898 14 6 0 -1.546166 8.380831 4.333137 15 6 0 -1.838988 7.354096 3.236916 16 6 0 -1.611770 7.733032 5.689278 17 6 0 -2.280500 6.641458 7.763537 18 6 0 -0.933231 6.875326 7.633496 19 6 0 3.132134 5.849946 11.482943 20 6 0 0.109672 6.589792 8.619124 21 6 0 -0.112966 5.698872 9.679262 22 6 0 0.872305 5.454207 10.619855 23 6 0 2.114466 6.099994 10.516759 24 6 0 2.345490 6.989654 9.456933 25 6 0 1.354858 7.230592 8.519035 26 6 0 -0.073726 9.674638 2.713580 27 6 0 0.941033 9.300097 1.831786 28 6 0 1.036615 9.907399 0.587971 29 6 0 0.152272 10.892293 0.172573 30 6 0 -0.863873 11.275259 1.041833 31 6 0 -0.957180 10.665520 2.281948 32 1 0 4.379648 10.089386 6.259823 33 1 0 1.736221 11.993397 3.676920 34 1 0 0.882459 7.782788 5.089343 35 1 0 -2.316543 9.160847 4.299286 36 1 0 -2.811121 6.209911 8.600370 37 1 0 -1.063246 5.177402 9.756660 38 1 0 0.696470 4.759787 11.434857 39 1 0 3.304210 7.492191 9.379887 40 1 0 1.535437 7.935588 7.710507 41 1 0 1.656263 8.544526 2.131520 42 1 0 0.262863 11.344404 -0.806302 43 1 0 -1.584247 12.039507 0.772573 44 1 0 -0.522171 11.064745 4.911044 45 1 0 -0.208032 9.840980 6.153189 46 1 0 -1.027931 6.622981 3.188164 47 1 0 -2.774746 6.823752 3.430647 48 1 0 -1.920857 7.839693 2.261393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196916 0.000000 3 F 8.710654 5.427550 0.000000 4 O 4.657303 4.232457 4.779995 0.000000 5 N 5.801223 4.058449 5.592318 2.734984 0.000000 6 N 6.063317 5.319430 6.337069 2.981784 1.360027 7 N 7.946901 5.676095 5.496191 4.178217 2.198978 8 N 2.564876 5.087331 7.465792 2.769793 3.884480 9 N 9.355516 12.186050 13.250259 9.018516 8.943409 10 C 7.366197 6.078333 6.225094 3.818099 2.083341 11 C 7.032669 4.364785 5.035431 3.541536 1.350168 12 C 4.542465 3.014824 5.776532 2.437052 1.442606 13 C 4.180488 2.873827 4.884175 1.405623 2.476062 14 C 2.846501 2.981091 5.914795 2.434670 3.818239 15 C 3.406229 3.718816 5.634332 2.957969 5.010184 16 C 1.752785 4.229848 7.184115 2.929733 4.197396 17 C 1.716536 6.430123 9.536205 4.993947 5.977921 18 C 2.550535 6.251562 8.820264 4.090140 5.004009 19 C 8.190016 11.100432 12.338041 7.978735 7.998710 20 C 3.985439 7.393746 9.529447 4.758193 5.386585 21 C 4.716418 8.681740 10.846842 6.088259 6.769856 22 C 6.086480 9.793117 11.657488 6.970564 7.441837 23 C 6.769605 9.803362 11.291854 6.769518 6.941468 24 C 6.284248 8.684350 10.030501 5.600138 5.596915 25 C 4.968937 7.412396 9.081598 4.460980 4.674945 26 C 5.377847 2.377169 3.626237 2.342707 3.076094 27 C 6.457694 3.628786 2.349769 2.630107 3.657379 28 C 7.633728 4.084446 1.343109 4.016629 4.704642 29 C 7.934758 3.622225 2.351412 4.928971 5.235252 30 C 7.088236 2.350059 3.609663 4.782197 4.846084 31 C 5.790114 1.360787 4.066973 3.671190 3.816860 32 H 8.046937 7.143470 6.937773 4.545579 3.124876 33 H 7.344711 3.849340 4.637589 4.019924 2.136669 34 H 4.257628 4.772305 5.724328 0.971780 2.831234 35 H 2.971899 2.275976 6.291732 3.357950 4.135209 36 H 2.450808 7.379996 10.609640 6.059641 6.963842 37 H 4.446341 8.925540 11.332485 6.592925 7.467313 38 H 6.793518 10.776069 12.682373 7.996900 8.522411 39 H 7.104993 8.931321 9.917651 5.783092 5.473566 40 H 4.906758 6.570178 8.124666 3.605983 3.605244 41 H 6.542804 4.515775 2.595184 2.231585 3.694577 42 H 8.964141 4.511797 2.590795 5.971953 6.204885 43 H 7.566121 2.559837 4.510239 5.751264 5.601819 44 H 4.885421 2.301689 5.948405 3.356753 2.078142 45 H 3.942493 3.717402 6.779795 2.848936 2.039379 46 H 3.871246 4.542707 5.432969 2.595520 5.079636 47 H 3.000112 4.334870 6.619894 3.928999 5.924475 48 H 4.343864 3.339491 4.967230 3.388909 5.255453 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770851 5.831180 0.000000 9 N 7.695044 9.436367 7.617744 0.000000 10 C 1.326445 1.357047 5.045728 8.088784 0.000000 11 C 2.213724 1.320699 5.182014 9.868620 2.080605 12 C 2.425579 3.605202 3.063375 9.297379 3.462385 13 C 3.259947 4.323086 2.857409 9.771127 4.209551 14 C 4.482616 5.827413 2.491819 10.047920 5.594752 15 C 5.622561 6.795581 3.451232 10.877765 6.620211 16 C 4.480993 6.288796 1.302839 8.880068 5.744012 17 C 5.859805 8.000128 2.306132 7.769564 7.162871 18 C 4.683309 6.886284 1.376824 6.860424 5.949679 19 C 6.798112 8.677828 6.466308 1.168616 7.325423 20 C 4.703376 6.970841 2.447136 5.397572 5.836506 21 C 6.027211 8.287238 3.720360 4.834981 7.099202 22 C 6.505135 8.691972 4.861383 3.513406 7.411537 23 C 5.838144 7.892052 5.073310 2.593986 6.560705 24 C 4.451896 6.490340 4.227159 3.519083 5.160587 25 C 3.729468 5.946587 2.846954 4.842403 4.711339 26 C 4.122446 4.405469 4.360432 11.135941 4.727029 27 C 4.497616 4.356928 5.190488 11.472015 4.793652 28 C 5.634281 5.023758 6.545971 12.781945 5.730020 29 C 6.363624 5.670490 7.180061 13.732825 6.511550 30 C 6.106325 5.705367 6.610052 13.462895 6.463585 31 C 5.060736 5.111563 5.256305 12.220333 5.635510 32 H 2.100278 2.145866 5.608529 7.492482 1.081165 33 H 3.242264 2.150253 5.779482 10.919618 3.142846 34 H 2.723852 4.392452 2.021406 8.107621 3.741276 35 H 4.998218 6.192181 3.230948 10.745317 6.098902 36 H 6.781215 8.963828 3.348821 7.729635 8.074478 37 H 6.856812 9.126421 4.060757 5.643444 7.994394 38 H 7.586565 9.764637 5.823710 3.488795 8.475077 39 H 4.201839 6.005915 4.868480 3.499129 4.652324 40 H 2.656695 4.891658 2.506853 5.657138 3.697473 41 H 4.219737 4.222659 4.978033 10.801295 4.453189 42 H 7.325786 6.416845 8.261997 14.743293 7.362469 43 H 6.917156 6.473715 7.347122 14.284232 7.286091 44 H 3.269870 4.004458 3.897933 10.186748 4.140762 45 H 2.506265 4.204375 2.405350 8.516107 3.748775 46 H 5.484900 6.685833 3.401628 10.415721 6.410223 47 H 6.491197 7.805598 3.787943 11.183261 7.564674 48 H 6.047150 6.881156 4.410428 11.822360 6.916577 11 12 13 14 15 11 C 0.000000 12 C 2.531841 0.000000 13 C 3.314787 1.557811 0.000000 14 C 4.787686 2.558229 1.561104 0.000000 15 C 5.816717 3.916511 2.545221 1.530239 0.000000 16 C 5.409337 3.020057 2.526803 1.504350 2.491847 17 C 7.308443 4.987212 4.872811 3.915650 4.603595 18 C 6.338740 4.252515 4.222735 3.678941 4.514370 19 C 8.999871 8.255488 8.694312 8.911318 9.745331 20 C 6.683630 4.989738 5.153970 4.931461 5.774911 21 C 8.059027 6.371128 6.510432 6.150449 6.871881 22 C 8.657885 7.269292 7.518354 7.344178 8.091259 23 C 8.046047 7.040337 7.420169 7.539206 8.378466 24 C 6.664040 5.818261 6.262421 6.582830 7.505417 25 C 5.873344 4.654372 5.013499 5.221181 6.173872 26 C 3.315324 2.499492 1.522153 2.542632 2.962254 27 C 3.559030 3.547756 2.534955 3.645265 3.672850 28 C 4.280718 4.677260 3.808450 4.798691 4.669621 29 C 4.753800 5.034927 4.348181 5.148051 5.086665 30 C 4.569725 4.359201 3.844576 4.435755 4.598343 31 C 3.880794 3.091533 2.556441 3.126352 3.557397 32 H 3.123967 4.446943 5.129595 6.461157 7.435806 33 H 1.082528 2.869886 3.519340 4.924968 5.873571 34 H 3.876275 2.533437 1.919656 2.612991 3.319871 35 H 5.021660 2.736268 2.169031 1.096838 2.149660 36 H 8.304826 5.996421 5.947845 4.951998 5.569635 37 H 8.788254 6.892119 6.917129 6.317418 6.917141 38 H 9.741302 8.319296 8.542189 8.281051 8.964666 39 H 6.380266 5.959535 6.503306 7.055885 8.012968 40 H 4.789709 3.702736 4.140843 4.593598 5.633639 41 H 3.691124 3.786965 2.728592 3.889660 3.854322 42 H 5.589599 6.078012 5.431664 6.202353 6.057058 43 H 5.304258 5.041216 4.691337 5.105387 5.300090 44 H 2.768749 1.092122 2.193108 2.930177 4.278508 45 H 3.320746 1.090253 2.195047 2.689838 4.165244 46 H 5.872924 4.213733 2.743045 2.160918 1.093032 47 H 6.809131 4.729427 3.505627 2.179081 1.092904 48 H 5.842312 4.224303 2.825167 2.173786 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.437475 0.000000 18 C 2.230708 1.373587 0.000000 19 C 7.721217 6.614914 5.691822 0.000000 20 C 3.585297 2.539217 1.463092 4.228961 0.000000 21 C 4.722732 3.042479 2.498407 3.715745 1.402569 22 C 5.972793 4.416820 3.768006 2.451196 2.423651 23 C 6.313178 5.214321 4.266474 1.425371 2.803591 24 C 5.514321 4.938483 3.753399 2.454070 2.420887 25 C 4.130478 3.759480 2.479061 3.721511 1.403970 26 C 3.871717 6.290635 5.725423 10.089971 6.665235 27 C 4.883927 7.254812 6.561419 10.480901 7.355601 28 C 6.145336 8.553267 7.919165 11.813320 8.738716 29 C 6.597486 9.033865 8.542817 12.736927 9.479323 30 C 5.891135 8.286148 7.925544 12.426539 8.961960 31 C 4.542892 6.927630 6.557836 11.161117 7.609831 32 H 6.463359 7.648983 6.359547 6.841793 6.003845 33 H 5.780081 7.840774 6.998222 10.031179 7.501332 34 H 2.565848 4.296307 3.254678 7.048051 3.805232 35 H 2.113632 4.283649 4.272484 9.604950 5.581921 36 H 3.497541 1.080777 2.214519 6.615216 2.945453 37 H 4.834844 2.756394 2.721704 4.586238 2.159762 38 H 6.868758 5.087399 4.645619 2.668936 3.409048 39 H 6.151866 5.875826 4.624533 2.673840 3.405607 40 H 3.745838 4.029759 2.687825 4.596805 2.160916 41 H 4.898592 7.130174 6.305826 9.843173 6.949959 42 H 7.664778 10.100918 9.624629 13.763986 10.557862 43 H 6.536090 8.859869 8.611902 13.238842 9.702428 44 H 3.590708 5.549225 5.013177 9.150843 5.845877 45 H 2.574712 4.138271 3.392982 7.449251 4.092920 46 H 2.797973 4.743765 4.453495 9.311663 5.548925 47 H 2.698281 4.364796 4.588876 10.033893 5.940951 48 H 3.443444 5.642579 5.546612 10.701813 6.790143 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413245 1.403793 0.000000 24 C 2.785597 2.424924 1.402889 0.000000 25 C 2.418016 2.793178 2.417883 1.385300 0.000000 26 C 8.020535 9.012002 8.857532 7.650788 6.458910 27 C 8.698426 9.593005 9.329864 8.090334 7.012374 28 C 10.083889 10.977094 10.688261 9.427877 8.376655 29 C 10.836011 11.799870 11.567996 10.307286 9.193351 30 C 10.308499 11.341846 11.199469 9.973983 8.785821 31 C 8.949891 10.001274 9.904097 8.712062 7.486354 32 H 7.152115 7.266101 6.258419 4.895677 4.735620 33 H 8.892055 9.576622 9.036519 7.669237 6.802633 34 H 5.138184 6.000746 5.814334 4.673902 3.505833 35 H 6.766474 7.991090 8.225548 7.283540 5.917039 36 H 2.950459 4.268141 5.286401 5.285105 4.289963 37 H 1.086717 2.137307 3.395111 3.872153 3.405075 38 H 2.149228 1.085065 2.156333 3.406429 3.878192 39 H 3.870750 3.406620 2.155500 1.085184 2.146968 40 H 3.405308 3.880889 3.402901 2.144990 1.087817 41 H 8.258107 9.067330 8.746309 7.520262 6.528216 42 H 11.914711 12.869456 12.615228 11.341745 10.250747 43 H 11.031656 12.098338 11.996144 10.787120 9.579753 44 H 7.189989 8.124851 7.938806 6.744994 5.589415 45 H 5.440523 6.353110 6.199171 5.056210 3.854086 46 H 6.620083 7.759314 7.991025 7.128245 5.870695 47 H 6.884448 8.176878 8.639514 7.909517 6.565885 48 H 7.929462 9.129960 9.352083 8.408334 7.089386 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409409 1.387454 0.000000 29 C 2.826744 2.431095 1.387312 0.000000 30 C 2.445621 2.789799 2.385139 1.390981 0.000000 31 C 1.395938 2.381225 2.723880 2.394113 1.385054 32 H 5.707923 5.661674 6.586265 7.454527 7.491878 33 H 3.095250 3.360164 3.792418 4.000221 3.770927 34 H 3.183965 3.594069 4.979969 5.863176 5.624000 35 H 2.794401 4.088979 5.057161 5.111039 4.146323 36 H 7.358801 8.333164 9.626786 10.086336 9.304891 37 H 8.414823 9.155183 10.528397 11.224625 10.638225 38 H 10.040400 10.625121 12.011184 12.835219 12.365315 39 H 7.785446 8.113381 9.395371 10.308736 10.060203 40 H 5.530187 6.064203 7.407251 8.214359 7.834622 41 H 2.146814 1.082720 2.150333 3.407561 3.872391 42 H 3.910369 3.405674 2.146549 1.083896 2.165622 43 H 3.412006 3.873414 3.383619 2.166010 1.084211 44 H 2.638626 3.838851 4.739011 4.789335 3.889971 45 H 3.446246 4.504156 5.703087 6.082997 5.349135 46 H 3.232391 3.589364 4.670199 5.358516 5.126143 47 H 3.992148 4.742958 5.667112 5.977919 5.401276 48 H 2.642611 3.241567 3.977737 4.240213 3.795742 31 32 33 34 35 31 C 0.000000 32 H 6.681104 0.000000 33 H 3.311134 4.157445 0.000000 34 H 4.424464 4.349798 4.522507 0.000000 35 H 2.860343 7.038811 4.983530 3.571674 0.000000 36 H 7.950597 8.499155 8.852535 5.333271 5.239461 37 H 9.273726 8.122841 9.552907 5.688378 6.871791 38 H 11.017621 8.291647 10.657945 7.031264 8.908645 39 H 8.866239 4.199618 7.432582 4.935392 7.758208 40 H 6.567718 3.851346 5.725028 2.705591 5.289181 41 H 3.369173 5.181342 3.780128 3.150831 4.567521 42 H 3.389200 8.273639 4.763533 6.915753 6.122768 43 H 2.135244 8.335522 4.411674 6.545136 4.610927 44 H 2.694580 5.176713 2.736017 3.574355 2.686791 45 H 4.028349 4.595637 3.813781 2.560682 2.888833 46 H 4.143471 7.119899 6.059767 2.934148 3.055467 47 H 4.402526 8.357868 6.865471 4.128701 2.535054 48 H 2.985698 7.793903 5.712372 3.982352 2.460696 36 37 38 39 40 36 H 0.000000 37 H 2.336268 0.000000 38 H 4.737127 2.467255 0.000000 39 H 6.296758 4.957305 4.299912 0.000000 40 H 4.760502 4.306679 4.965920 2.472244 0.000000 41 H 8.200851 8.767896 10.089476 7.507461 5.613421 42 H 11.148895 12.303115 13.906516 11.306980 9.261507 43 H 9.836860 11.316967 13.110313 10.893161 8.643466 44 H 6.513050 7.644185 9.154109 6.882942 4.675721 45 H 5.094058 5.955280 7.384624 5.316412 3.015865 46 H 5.713349 6.725778 8.628615 7.606603 5.361471 47 H 5.206165 6.757081 8.965304 8.531939 6.175035 48 H 6.605406 8.000145 10.024404 8.837140 6.453527 41 42 43 44 45 41 H 0.000000 42 H 4.290883 0.000000 43 H 4.956060 2.527416 0.000000 44 H 4.338529 5.777763 4.382364 0.000000 45 H 4.618464 7.135583 5.973150 1.771781 0.000000 46 H 3.466082 6.317733 5.956788 4.790968 4.451867 47 H 4.927741 6.900370 5.973838 5.025106 4.806654 48 H 3.648211 5.144161 4.468594 4.402038 4.699468 46 47 48 46 H 0.000000 47 H 1.774956 0.000000 48 H 1.771048 1.768733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363668 0.0799892 0.0657355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4105962079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4058111077 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.000044 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000008462 -0.000000360 2 9 -0.000005279 -0.000002471 0.000002415 3 9 -0.000002648 0.000008474 0.000000702 4 8 0.000000742 0.000001789 -0.000001997 5 7 -0.000005490 0.000001181 0.000001988 6 7 -0.000001700 0.000005675 0.000001150 7 7 -0.000006558 0.000007026 0.000000550 8 7 0.000000861 -0.000002428 -0.000001114 9 7 0.000006201 0.000001695 -0.000003386 10 6 -0.000004477 0.000004316 0.000002326 11 6 -0.000004175 0.000006095 0.000003066 12 6 -0.000002738 -0.000001093 0.000000936 13 6 -0.000002528 0.000000008 0.000001388 14 6 0.000000786 -0.000003666 -0.000000751 15 6 0.000001827 -0.000002832 -0.000000400 16 6 0.000005423 -0.000003255 -0.000000801 17 6 0.000004885 -0.000006674 -0.000001754 18 6 0.000002315 -0.000005400 -0.000001040 19 6 0.000006262 -0.000000162 -0.000001723 20 6 0.000005626 -0.000003288 -0.000000658 21 6 0.000006551 -0.000005165 -0.000001840 22 6 0.000006600 -0.000003575 -0.000002207 23 6 0.000005664 0.000000051 -0.000003476 24 6 0.000003488 0.000000156 -0.000001099 25 6 0.000001863 0.000000056 -0.000002249 26 6 -0.000002446 0.000001734 0.000000688 27 6 -0.000001811 0.000004255 0.000000788 28 6 -0.000003362 0.000005920 0.000000985 29 6 -0.000005441 0.000004212 0.000002173 30 6 -0.000006102 0.000001524 0.000002591 31 6 -0.000004818 0.000000320 0.000001825 32 1 -0.000003124 0.000007683 0.000000871 33 1 -0.000007553 0.000004619 0.000002956 34 1 0.000001202 0.000001559 -0.000000075 35 1 -0.000001334 -0.000004435 0.000001019 36 1 0.000005240 -0.000009384 -0.000001519 37 1 0.000007097 -0.000006315 -0.000003409 38 1 0.000008521 -0.000004540 -0.000003486 39 1 0.000002617 0.000002586 -0.000000847 40 1 0.000001726 0.000000040 -0.000000558 41 1 -0.000000372 0.000005519 -0.000000051 42 1 -0.000006350 0.000005358 0.000002503 43 1 -0.000007643 0.000000181 0.000003279 44 1 -0.000005387 -0.000001093 0.000002431 45 1 -0.000002906 -0.000001062 0.000001408 46 1 0.000003824 -0.000000726 -0.000001582 47 1 0.000003277 -0.000004334 -0.000001138 48 1 0.000001307 -0.000001671 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009384 RMS 0.000003740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002198 RMS 0.000000369 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities 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 37 38 39 40 DE= -1.98D-10 DEPred=-2.25D-10 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.48D-04 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 -1 ITU= 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 0 Eigenvalues --- 0.00113 0.00311 0.00393 0.00434 0.00756 Eigenvalues --- 0.01045 0.01105 0.01425 0.01483 0.01614 Eigenvalues --- 0.01870 0.01944 0.01997 0.02060 0.02102 Eigenvalues --- 0.02142 0.02159 0.02164 0.02172 0.02191 Eigenvalues --- 0.02212 0.02216 0.02231 0.02237 0.02247 Eigenvalues --- 0.02255 0.02260 0.02277 0.02396 0.02452 Eigenvalues --- 0.02600 0.03043 0.03390 0.04480 0.04582 Eigenvalues --- 0.04971 0.05294 0.05451 0.05542 0.05668 Eigenvalues --- 0.05834 0.05917 0.06291 0.07053 0.07287 Eigenvalues --- 0.08221 0.08539 0.09171 0.09626 0.12809 Eigenvalues --- 0.15377 0.15540 0.15916 0.15974 0.15984 Eigenvalues --- 0.15996 0.16002 0.16006 0.16019 0.16031 Eigenvalues --- 0.16049 0.16119 0.16337 0.17768 0.18614 Eigenvalues --- 0.19784 0.19974 0.20466 0.21396 0.22218 Eigenvalues --- 0.22475 0.23074 0.23380 0.23572 0.23877 Eigenvalues --- 0.24013 0.24559 0.24783 0.25034 0.25331 Eigenvalues --- 0.25492 0.25990 0.26566 0.26620 0.27780 Eigenvalues --- 0.28259 0.29099 0.30507 0.31387 0.32638 Eigenvalues --- 0.33370 0.34207 0.34466 0.34532 0.34585 Eigenvalues --- 0.34697 0.34891 0.35276 0.35397 0.35402 Eigenvalues --- 0.35421 0.35479 0.35542 0.35602 0.35729 Eigenvalues --- 0.35920 0.36066 0.36842 0.37118 0.39167 Eigenvalues --- 0.40131 0.41705 0.41758 0.42511 0.44103 Eigenvalues --- 0.44698 0.45440 0.45475 0.45743 0.46485 Eigenvalues --- 0.46667 0.47075 0.47248 0.47676 0.47953 Eigenvalues --- 0.48206 0.48694 0.49489 0.50528 0.52345 Eigenvalues --- 0.52910 0.54508 0.55502 0.56773 0.57954 Eigenvalues --- 0.62054 0.64353 1.22648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.33534777D-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= 1.13102200D-03 Quartic linear search produced a step of 0.08384. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31228 0.00000 0.00000 0.00001 0.00001 3.31229 R2 3.24378 0.00000 0.00000 0.00000 0.00000 3.24378 R3 2.57151 -0.00000 -0.00000 -0.00000 -0.00000 2.57151 R4 2.53811 -0.00000 -0.00000 -0.00000 -0.00000 2.53811 R5 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 0.00000 0.00000 0.00000 0.00000 1.83640 R7 2.57008 -0.00000 -0.00000 0.00000 0.00000 2.57008 R8 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R9 2.72613 -0.00000 -0.00000 -0.00000 -0.00000 2.72613 R10 2.50662 -0.00000 -0.00000 -0.00000 -0.00000 2.50662 R11 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R12 2.49576 -0.00000 -0.00000 -0.00000 -0.00000 2.49576 R13 2.46201 -0.00000 -0.00000 -0.00000 -0.00000 2.46201 R14 2.60182 0.00000 0.00000 0.00000 0.00000 2.60182 R15 2.20836 -0.00000 -0.00000 -0.00000 -0.00000 2.20836 R16 2.04311 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0.00001 0.00001 -0.01361 D101 -3.09834 0.00000 0.00000 0.00000 0.00000 -3.09834 D102 0.02954 0.00000 0.00000 0.00000 0.00000 0.02954 D103 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D104 3.12739 -0.00000 -0.00000 0.00000 0.00000 3.12739 D105 -0.03727 0.00000 -0.00000 -0.00001 -0.00001 -0.03728 D106 3.09601 -0.00000 -0.00000 -0.00000 -0.00000 3.09601 D107 -3.13432 0.00000 -0.00000 -0.00000 -0.00000 -3.13432 D108 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D111 0.01301 -0.00000 0.00000 0.00000 0.00000 0.01301 D112 -3.12587 -0.00000 0.00000 0.00000 0.00000 -3.12587 D113 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D114 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D115 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D116 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D121 3.13462 -0.00000 0.00000 0.00000 0.00000 3.13462 D122 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00654 -0.00000 0.00000 0.00000 0.00000 -0.00654 D124 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.078520D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132243 7.206797 6.384623 2 9 0 -1.957447 11.068942 3.111694 3 9 0 2.023077 9.529278 -0.241389 4 8 0 0.866777 8.099828 4.170862 5 7 0 1.465927 10.549743 5.228737 6 7 0 2.296683 9.889669 6.079513 7 7 0 3.471254 11.315053 4.750745 8 7 0 -0.583152 7.483549 6.448954 9 7 0 3.964620 5.644076 12.276833 10 6 0 3.477367 10.395876 5.749071 11 6 0 2.188778 11.374232 4.440916 12 6 0 0.072741 10.182407 5.156570 13 6 0 -0.158846 9.058606 4.102901 14 6 0 -1.546166 8.380835 4.333142 15 6 0 -1.838996 7.354107 3.236916 16 6 0 -1.611765 7.733027 5.689281 17 6 0 -2.280491 6.641409 7.763519 18 6 0 -0.933226 6.875308 7.633495 19 6 0 3.132118 5.849977 11.482976 20 6 0 0.109676 6.589785 8.619128 21 6 0 -0.112956 5.698853 9.679258 22 6 0 0.872308 5.454200 10.619860 23 6 0 2.114458 6.100012 10.516781 24 6 0 2.345477 6.989681 9.456962 25 6 0 1.354852 7.230607 8.519053 26 6 0 -0.073731 9.674647 2.713583 27 6 0 0.941019 9.300096 1.831782 28 6 0 1.036604 9.907402 0.587969 29 6 0 0.152271 10.892309 0.172578 30 6 0 -0.863866 11.275284 1.041844 31 6 0 -0.957175 10.665540 2.281957 32 1 0 4.379660 10.089353 6.259784 33 1 0 1.736232 11.993365 3.676883 34 1 0 0.882458 7.782793 5.089339 35 1 0 -2.316543 9.160852 4.299303 36 1 0 -2.811107 6.209835 8.600340 37 1 0 -1.063229 5.177367 9.756638 38 1 0 0.696480 4.759768 11.434854 39 1 0 3.304190 7.492235 9.379932 40 1 0 1.535430 7.935605 7.710528 41 1 0 1.656241 8.544514 2.131510 42 1 0 0.262865 11.344423 -0.806295 43 1 0 -1.584231 12.039542 0.772590 44 1 0 -0.522164 11.064754 4.911045 45 1 0 -0.208027 9.840998 6.153195 46 1 0 -1.027946 6.622985 3.188163 47 1 0 -2.774760 6.823774 3.430642 48 1 0 -1.920855 7.839710 2.261396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196958 0.000000 3 F 8.710642 5.427550 0.000000 4 O 4.657296 4.232459 4.779991 0.000000 5 N 5.801253 4.058439 5.592320 2.734989 0.000000 6 N 6.063343 5.319422 6.337077 2.981797 1.360027 7 N 7.946918 5.676077 5.496145 4.178186 2.198979 8 N 2.564877 5.087340 7.465797 2.769801 3.884482 9 N 9.355517 12.186050 13.250293 9.018543 8.943416 10 C 7.366213 6.078320 6.225076 3.818084 2.083342 11 C 7.032693 4.364769 5.035404 3.541516 1.350169 12 C 4.542498 3.014818 5.776535 2.437057 1.442606 13 C 4.180496 2.873830 4.884176 1.405624 2.476063 14 C 2.846503 2.981108 5.914791 2.434665 3.818240 15 C 3.406207 3.718831 5.634322 2.957966 5.010185 16 C 1.752790 4.229867 7.184110 2.929729 4.197402 17 C 1.716537 6.430154 9.536196 4.993943 5.977947 18 C 2.550537 6.251582 8.820265 4.090145 5.004026 19 C 8.190017 11.100433 12.338070 7.978760 7.998719 20 C 3.985443 7.393759 9.529454 4.758204 5.386598 21 C 4.716419 8.681756 10.846845 6.088266 6.769871 22 C 6.086481 9.793129 11.657498 6.970577 7.441851 23 C 6.769606 9.803365 11.291875 6.769539 6.941477 24 C 6.284252 8.684350 10.030529 5.600164 5.596922 25 C 4.968941 7.412399 9.081616 4.461000 4.674953 26 C 5.377854 2.377169 3.626237 2.342706 3.076092 27 C 6.457687 3.628787 2.349769 2.630104 3.657383 28 C 7.633724 4.084446 1.343109 4.016626 4.704641 29 C 7.934767 3.622225 2.351411 4.928969 5.235244 30 C 7.088259 2.350059 3.609663 4.782196 4.846072 31 C 5.790138 1.360786 4.066973 3.671191 3.816850 32 H 8.046950 7.143458 6.937753 4.545564 3.124877 33 H 7.344735 3.849319 4.637549 4.019900 2.136669 34 H 4.257623 4.772307 5.724324 0.971781 2.831234 35 H 2.971912 2.275999 6.291734 3.357945 4.135208 36 H 2.450809 7.380033 10.609629 6.059636 6.963874 37 H 4.446334 8.925556 11.332473 6.592920 7.467325 38 H 6.793519 10.776084 12.682379 7.996911 8.522426 39 H 7.104999 8.931319 9.917692 5.783127 5.473572 40 H 4.906766 6.570179 8.124689 3.606009 3.605251 41 H 6.542785 4.515776 2.595184 2.231581 3.694587 42 H 8.964151 4.511796 2.590794 5.971951 6.204875 43 H 7.566154 2.559837 4.510238 5.751264 5.601804 44 H 4.885466 2.301678 5.948405 3.356757 2.078141 45 H 3.942538 3.717397 6.779801 2.848951 2.039379 46 H 3.871209 4.542725 5.432965 2.595522 5.079643 47 H 3.000084 4.334880 6.619880 3.928999 5.924477 48 H 4.343852 3.339503 4.967209 3.388896 5.255444 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770855 5.831170 0.000000 9 N 7.695053 9.436387 7.617746 0.000000 10 C 1.326444 1.357048 5.045721 8.088801 0.000000 11 C 2.213724 1.320698 5.182009 9.868632 2.080604 12 C 2.425580 3.605200 3.063378 9.297382 3.462384 13 C 3.259952 4.323064 2.857413 9.771139 4.209539 14 C 4.482620 5.827395 2.491822 10.047926 5.594741 15 C 5.622568 6.795552 3.451244 10.877787 6.620196 16 C 4.480999 6.288787 1.302839 8.880069 5.744006 17 C 5.859829 8.000146 2.306131 7.769562 7.162888 18 C 4.683326 6.886293 1.376825 6.860424 5.949688 19 C 6.798123 8.677846 6.466310 1.168616 7.325440 20 C 4.703390 6.970851 2.447137 5.397570 5.836515 21 C 6.027227 8.287250 3.720362 4.834979 7.099213 22 C 6.505150 8.691987 4.861386 3.513404 7.411550 23 C 5.838155 7.892067 5.073311 2.593986 6.560718 24 C 4.451906 6.490354 4.227160 3.519084 5.160600 25 C 3.729479 5.946596 2.846954 4.842405 4.711348 26 C 4.122449 4.405438 4.360438 11.135957 4.727014 27 C 4.497626 4.356890 5.190492 11.472041 4.793636 28 C 5.634285 5.023714 6.545977 12.781970 5.730001 29 C 6.363621 5.670447 7.180068 13.732841 6.511527 30 C 6.106317 5.705330 6.610060 13.462903 6.463563 31 C 5.060732 5.111533 5.256313 12.220340 5.635492 32 H 2.100277 2.145866 5.608520 7.492505 1.081164 33 H 3.242263 2.150253 5.779476 10.919630 3.142846 34 H 2.723858 4.392423 2.021413 8.107644 3.741257 35 H 4.998217 6.192170 3.230943 10.745311 6.098894 36 H 6.781244 8.963855 3.348820 7.729629 8.074503 37 H 6.856825 9.126428 4.060754 5.643445 7.994401 38 H 7.586581 9.764653 5.823713 3.488791 8.475091 39 H 4.201847 6.005932 4.868483 3.499128 4.652341 40 H 2.656704 4.891666 2.506853 5.657138 3.697481 41 H 4.219755 4.222624 4.978036 10.801330 4.453178 42 H 7.325781 6.416799 8.262005 14.743309 7.362444 43 H 6.917144 6.473680 7.347131 14.284234 7.286068 44 H 3.269869 4.004464 3.897937 10.186747 4.140765 45 H 2.506267 4.204381 2.405360 8.516107 3.748778 46 H 5.484914 6.685803 3.401642 10.415752 6.410211 47 H 6.491207 7.805572 3.787962 11.183292 7.564663 48 H 6.047146 6.881113 4.410436 11.822378 6.916551 11 12 13 14 15 11 C 0.000000 12 C 2.531841 0.000000 13 C 3.314772 1.557813 0.000000 14 C 4.787676 2.558233 1.561102 0.000000 15 C 5.816698 3.916515 2.545221 1.530238 0.000000 16 C 5.409335 3.020066 2.526803 1.504350 2.491848 17 C 7.308465 4.987239 4.872817 3.915650 4.603584 18 C 6.338752 4.252532 4.222742 3.678944 4.514374 19 C 8.999883 8.255492 8.694324 8.911324 9.745352 20 C 6.683641 4.989750 5.153979 4.931465 5.774921 21 C 8.059041 6.371141 6.510439 6.150453 6.871888 22 C 8.657899 7.269304 7.518363 7.344183 8.091271 23 C 8.046058 7.040341 7.420178 7.539211 8.378483 24 C 6.664050 5.818264 6.262432 6.582835 7.505437 25 C 5.873352 4.654376 5.013508 5.221185 6.173887 26 C 3.315300 2.499493 1.522155 2.542634 2.962252 27 C 3.559005 3.547759 2.534955 3.645261 3.672840 28 C 4.280688 4.677261 3.808451 4.798690 4.669615 29 C 4.753768 5.034924 4.348183 5.148056 5.086667 30 C 4.569695 4.359196 3.844578 4.435766 4.598353 31 C 3.880769 3.091529 2.556443 3.126364 3.557407 32 H 3.123966 4.446942 5.129584 6.461145 7.435791 33 H 1.082529 2.869885 3.519321 4.924955 5.873545 34 H 3.876256 2.533438 1.919655 2.612987 3.319873 35 H 5.021654 2.736268 2.169028 1.096838 2.149661 36 H 8.304858 5.996454 5.947853 4.951999 5.569621 37 H 8.788264 6.892131 6.917129 6.317415 6.917137 38 H 9.741317 8.319309 8.542197 8.281056 8.964676 39 H 6.380276 5.959536 6.503322 7.055894 8.012994 40 H 4.789716 3.702739 4.140855 4.593604 5.633657 41 H 3.691104 3.786971 2.728592 3.889651 3.854305 42 H 5.589566 6.078009 5.431666 6.202359 6.057061 43 H 5.304229 5.041210 4.691340 5.105401 5.300104 44 H 2.768754 1.092123 2.193109 2.930184 4.278511 45 H 3.320750 1.090253 2.195054 2.689848 4.165256 46 H 5.872908 4.213742 2.743051 2.160918 1.093032 47 H 6.809114 4.729430 3.505626 2.179080 1.092904 48 H 5.842280 4.224298 2.825159 2.173785 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230710 1.373586 0.000000 19 C 7.721218 6.614912 5.691821 0.000000 20 C 3.585299 2.539218 1.463093 4.228959 0.000000 21 C 4.722734 3.042479 2.498407 3.715742 1.402569 22 C 5.972795 4.416819 3.768007 2.451194 2.423651 23 C 6.313179 5.214320 4.266474 1.425372 2.803589 24 C 5.514322 4.938484 3.753399 2.454071 2.420886 25 C 4.130478 3.759481 2.479062 3.721513 1.403969 26 C 3.871720 6.290642 5.725431 10.089987 6.665244 27 C 4.883923 7.254808 6.561422 10.480925 7.355609 28 C 6.145335 8.553265 7.919170 11.813342 8.738724 29 C 6.597491 9.033873 8.542826 12.736942 9.479332 30 C 5.891146 8.286166 7.925557 12.426548 8.961971 31 C 4.542904 6.927649 6.557850 11.161126 7.609842 32 H 6.463352 7.648997 6.359554 6.841813 6.003853 33 H 5.780078 7.840796 6.998234 10.031191 7.501342 34 H 2.565844 4.296305 3.254683 7.048073 3.805242 35 H 2.113631 4.283654 4.272483 9.604945 5.581919 36 H 3.497543 1.080778 2.214517 6.615211 2.945452 37 H 4.834841 2.756387 2.721698 4.586239 2.159759 38 H 6.868761 5.087399 4.645620 2.668933 3.409048 39 H 6.151869 5.875828 4.624536 2.673839 3.405607 40 H 3.745840 4.029765 2.687830 4.596806 2.160917 41 H 4.898582 7.130160 6.305824 9.843204 6.949965 42 H 7.664784 10.100926 9.624638 13.764001 10.557871 43 H 6.536105 8.859893 8.611918 13.238846 9.702440 44 H 3.590722 5.549262 5.013199 9.150844 5.845892 45 H 2.574730 4.138311 3.393010 7.449254 4.092939 46 H 2.797968 4.743742 4.453494 9.311691 5.548934 47 H 2.698286 4.364789 4.588886 10.033921 5.940969 48 H 3.443445 5.642572 5.546614 10.701828 6.790150 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413244 1.403793 0.000000 24 C 2.785596 2.424925 1.402889 0.000000 25 C 2.418017 2.793181 2.417884 1.385301 0.000000 26 C 8.020543 9.012013 8.857544 7.650802 6.458921 27 C 8.698430 9.593015 9.329882 8.090357 7.012391 28 C 10.083893 10.977105 10.688278 9.427899 8.376670 29 C 10.836018 11.799880 11.568008 10.307300 9.193361 30 C 10.308510 11.341856 11.199477 9.973991 8.785828 31 C 8.949902 10.001285 9.904105 8.712069 7.486361 32 H 7.152125 7.266115 6.258435 4.895693 4.735630 33 H 8.892068 9.576636 9.036529 7.669246 6.802640 34 H 5.138191 6.000758 5.814352 4.673925 3.505852 35 H 6.766473 7.991087 8.225542 7.283533 5.917032 36 H 2.950455 4.268137 5.286397 5.285104 4.289965 37 H 1.086717 2.137310 3.395112 3.872152 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878194 39 H 3.870749 3.406619 2.155498 1.085184 2.146970 40 H 3.405310 3.880891 3.402900 2.144990 1.087816 41 H 8.258108 9.067341 8.746331 7.520292 6.528238 42 H 11.914719 12.869466 12.615240 11.341758 10.250757 43 H 11.031669 12.098348 11.996148 10.787123 9.579757 44 H 7.190007 8.124865 7.938810 6.744994 5.589418 45 H 5.440545 6.353126 6.199177 5.056211 3.854091 46 H 6.620086 7.759325 7.991047 7.128273 5.870716 47 H 6.884465 8.176900 8.639539 7.909544 6.565907 48 H 7.929468 9.129969 9.352095 8.408348 7.089396 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409409 1.387454 0.000000 29 C 2.826744 2.431095 1.387312 0.000000 30 C 2.445621 2.789799 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707909 5.661659 6.586245 7.454504 7.491855 33 H 3.095217 3.360128 3.792375 4.000176 3.770886 34 H 3.183964 3.594067 4.979966 5.863173 5.623999 35 H 2.794404 4.088979 5.057165 5.111051 4.146339 36 H 7.358809 8.333159 9.626784 10.086345 9.304912 37 H 8.414823 9.155175 10.528391 11.224624 10.638231 38 H 10.040410 10.625129 12.011192 12.835228 12.365326 39 H 7.785466 8.113415 9.395402 10.308756 10.060212 40 H 5.530201 6.064223 7.407270 8.214372 7.834630 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910369 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383619 2.166010 1.084211 44 H 2.638623 3.838852 4.739009 4.789329 3.889962 45 H 3.446250 4.504163 5.703091 6.082996 5.349131 46 H 3.232397 3.589361 4.670200 5.358525 5.126158 47 H 3.992143 4.742946 5.667102 5.977915 5.401280 48 H 2.642599 3.241545 3.977721 4.240208 3.795748 31 32 33 34 35 31 C 0.000000 32 H 6.681086 0.000000 33 H 3.311099 4.157445 0.000000 34 H 4.424464 4.349780 4.522486 0.000000 35 H 2.860358 7.038802 4.983524 3.571668 0.000000 36 H 7.950619 8.499177 8.852566 5.333268 5.239468 37 H 9.273734 8.122847 9.552916 5.688375 6.871787 38 H 11.017633 8.291661 10.657959 7.031274 8.908644 39 H 8.866248 4.199641 7.432592 4.935422 7.758203 40 H 6.567725 3.851354 5.725034 2.705615 5.289176 41 H 3.369173 5.181331 3.780099 3.150827 4.567516 42 H 3.389200 8.273613 4.763489 6.915750 6.122781 43 H 2.135244 8.335499 4.411635 6.545135 4.610948 44 H 2.694571 5.176715 2.736023 3.574356 2.686795 45 H 4.028346 4.595641 3.813783 2.560694 2.888832 46 H 4.143486 7.119885 6.059744 2.934155 3.055468 47 H 4.402529 8.357858 6.865446 4.128709 2.535048 48 H 2.985702 7.793876 5.712332 3.982345 2.460701 36 37 38 39 40 36 H 0.000000 37 H 2.336256 0.000000 38 H 4.737123 2.467261 0.000000 39 H 6.296759 4.957304 4.299910 0.000000 40 H 4.760508 4.306678 4.965922 2.472245 0.000000 41 H 8.200835 8.767882 10.089482 7.507506 5.613448 42 H 11.148905 12.303115 13.906524 11.306999 9.261518 43 H 9.836889 11.316978 13.110325 10.893163 8.643469 44 H 6.513095 7.644203 9.154126 6.882937 4.675721 45 H 5.094104 5.955302 7.384643 5.316407 3.015867 46 H 5.713319 6.725765 8.628623 7.606641 5.361497 47 H 5.206152 6.757086 8.965324 8.531971 6.175057 48 H 6.605397 8.000140 10.024411 8.837160 6.453537 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338533 5.777756 4.382352 0.000000 45 H 4.618475 7.135581 5.973143 1.771778 0.000000 46 H 3.466071 6.317742 5.956806 4.790976 4.451886 47 H 4.927724 6.900367 5.973846 5.025107 4.806667 48 H 3.648182 5.144158 4.468606 4.402032 4.699471 46 47 48 46 H 0.000000 47 H 1.774957 0.000000 48 H 1.771047 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363674 0.0799890 0.0657353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4096635770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4048784820 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.000033 -0.000012 0.000011 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. SCF Done: E(RM06L) = -1795.27607291 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001662 -0.000007904 -0.000000380 2 9 -0.000005272 -0.000002682 0.000002613 3 9 -0.000002608 0.000008460 0.000000679 4 8 0.000000949 0.000002220 0.000000005 5 7 -0.000004399 0.000002112 0.000001862 6 7 -0.000002463 0.000004033 0.000000996 7 7 -0.000006592 0.000007311 0.000001728 8 7 0.000001309 -0.000002389 -0.000001531 9 7 0.000006786 0.000001433 -0.000002809 10 6 -0.000003841 0.000005329 0.000001739 11 6 -0.000005255 0.000005134 0.000002125 12 6 -0.000003153 -0.000000481 0.000001087 13 6 -0.000001944 -0.000000203 0.000000603 14 6 0.000000208 -0.000002403 -0.000000087 15 6 0.000002212 -0.000002525 -0.000000552 16 6 0.000004236 -0.000004501 -0.000000458 17 6 0.000004313 -0.000007199 -0.000001608 18 6 0.000003283 -0.000004647 -0.000001236 19 6 0.000005809 0.000000362 -0.000002516 20 6 0.000004826 -0.000003002 -0.000001554 21 6 0.000006198 -0.000004758 -0.000002376 22 6 0.000006453 -0.000003684 -0.000002653 23 6 0.000005745 -0.000000427 -0.000002774 24 6 0.000003529 0.000000583 -0.000001572 25 6 0.000002532 -0.000000420 -0.000001342 26 6 -0.000002500 0.000001756 0.000000867 27 6 -0.000001954 0.000004448 0.000000745 28 6 -0.000003360 0.000005614 0.000001264 29 6 -0.000005258 0.000004308 0.000002093 30 6 -0.000006122 0.000001438 0.000002610 31 6 -0.000004870 -0.000000099 0.000002131 32 1 -0.000003050 0.000007613 0.000000973 33 1 -0.000007259 0.000004402 0.000003088 34 1 0.000001494 0.000001623 -0.000000891 35 1 -0.000001647 -0.000004344 0.000000783 36 1 0.000005158 -0.000009257 -0.000001674 37 1 0.000007231 -0.000006578 -0.000002918 38 1 0.000008355 -0.000004560 -0.000003276 39 1 0.000002533 0.000002575 -0.000001099 40 1 0.000001404 0.000000236 -0.000000550 41 1 -0.000000464 0.000005730 -0.000000160 42 1 -0.000006371 0.000005387 0.000002429 43 1 -0.000007697 0.000000200 0.000003272 44 1 -0.000005357 -0.000001373 0.000002249 45 1 -0.000002799 -0.000001789 0.000001181 46 1 0.000003606 -0.000000762 -0.000001544 47 1 0.000003277 -0.000004533 -0.000001185 48 1 0.000001125 -0.000001789 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009257 RMS 0.000003687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001141 RMS 0.000000176 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities 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 37 38 39 40 41 DE= -1.61D-10 DEPred=-1.08D-10 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.27D-04 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 -1 ITU= -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00378 0.00445 0.00746 Eigenvalues --- 0.01056 0.01090 0.01425 0.01558 0.01611 Eigenvalues --- 0.01873 0.01949 0.01979 0.02062 0.02103 Eigenvalues --- 0.02143 0.02156 0.02166 0.02172 0.02192 Eigenvalues --- 0.02211 0.02213 0.02230 0.02239 0.02248 Eigenvalues --- 0.02256 0.02267 0.02283 0.02395 0.02451 Eigenvalues --- 0.02595 0.03009 0.03391 0.04497 0.04688 Eigenvalues --- 0.04964 0.05344 0.05440 0.05545 0.05676 Eigenvalues --- 0.05793 0.05914 0.06316 0.07059 0.07259 Eigenvalues --- 0.08344 0.08516 0.09078 0.10019 0.12808 Eigenvalues --- 0.14822 0.15554 0.15776 0.15953 0.15981 Eigenvalues --- 0.15993 0.16001 0.16006 0.16019 0.16035 Eigenvalues --- 0.16050 0.16111 0.16366 0.17589 0.18841 Eigenvalues --- 0.19313 0.20232 0.20631 0.21407 0.21883 Eigenvalues --- 0.22478 0.22971 0.23229 0.23575 0.23595 Eigenvalues --- 0.23937 0.24385 0.24806 0.24982 0.25180 Eigenvalues --- 0.25568 0.25962 0.26413 0.26588 0.27251 Eigenvalues --- 0.28282 0.28791 0.30431 0.31591 0.32733 Eigenvalues --- 0.33420 0.34170 0.34467 0.34533 0.34589 Eigenvalues --- 0.34726 0.35000 0.35276 0.35391 0.35407 Eigenvalues --- 0.35440 0.35473 0.35535 0.35556 0.35736 Eigenvalues --- 0.35929 0.36074 0.36918 0.37135 0.39326 Eigenvalues --- 0.40109 0.41722 0.41813 0.42750 0.44148 Eigenvalues --- 0.44804 0.45325 0.45489 0.45768 0.46467 Eigenvalues --- 0.46672 0.47070 0.47220 0.47684 0.48015 Eigenvalues --- 0.48200 0.48665 0.49786 0.50611 0.52258 Eigenvalues --- 0.52828 0.54571 0.55501 0.56743 0.57945 Eigenvalues --- 0.61754 0.65330 1.22771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.74083061D-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= 1.15655318D-03 Quartic linear search produced a step of 0.00398. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31229 0.00000 0.00000 0.00000 0.00000 3.31230 R2 3.24378 -0.00000 0.00000 0.00000 0.00000 3.24378 R3 2.57151 -0.00000 -0.00000 -0.00000 -0.00000 2.57151 R4 2.53811 0.00000 -0.00000 0.00000 0.00000 2.53811 R5 2.65624 0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 -0.00000 0.00000 0.00000 0.00000 1.83640 R7 2.57008 0.00000 0.00000 0.00000 0.00000 2.57008 R8 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R9 2.72613 -0.00000 -0.00000 -0.00000 -0.00000 2.72613 R10 2.50662 -0.00000 -0.00000 -0.00000 -0.00000 2.50661 R11 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R12 2.49576 -0.00000 -0.00000 -0.00000 -0.00000 2.49576 R13 2.46201 -0.00000 -0.00000 -0.00000 -0.00000 2.46201 R14 2.60182 0.00000 0.00000 0.00000 0.00000 2.60182 R15 2.20836 0.00000 -0.00000 0.00000 0.00000 2.20836 R16 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R17 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R18 2.94384 -0.00000 0.00000 -0.00000 -0.00000 2.94384 R19 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R20 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R21 2.95006 -0.00000 -0.00000 -0.00000 -0.00000 2.95005 R22 2.87646 -0.00000 0.00000 -0.00000 -0.00000 2.87646 R23 2.89173 -0.00000 -0.00000 -0.00000 -0.00000 2.89173 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R26 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R27 2.06529 -0.00000 -0.00000 -0.00000 -0.00000 2.06529 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59570 -0.00000 -0.00000 -0.00000 -0.00000 2.59570 R30 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R31 2.76485 0.00000 0.00000 0.00000 0.00000 2.76485 R32 2.69356 0.00000 0.00000 0.00000 0.00000 2.69356 R33 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R34 2.65312 -0.00000 -0.00000 -0.00000 -0.00000 2.65312 R35 2.61530 -0.00000 -0.00000 -0.00000 -0.00000 2.61530 R36 2.05360 0.00000 -0.00000 -0.00000 -0.00000 2.05360 R37 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R38 2.05048 0.00000 -0.00000 0.00000 0.00000 2.05048 R39 2.65108 -0.00000 -0.00000 -0.00000 -0.00000 2.65108 R40 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R41 2.05070 -0.00000 0.00000 0.00000 0.00000 2.05070 R42 2.05568 -0.00000 -0.00000 -0.00000 -0.00000 2.05567 R43 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R44 2.63794 -0.00000 0.00000 -0.00000 -0.00000 2.63794 R45 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R46 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 R47 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R48 2.62857 0.00000 -0.00000 0.00000 0.00000 2.62857 R49 2.04827 0.00000 -0.00000 0.00000 0.00000 2.04827 R50 2.61737 0.00000 -0.00000 0.00000 0.00000 2.61737 R51 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 A1 1.55792 -0.00000 -0.00000 -0.00000 -0.00000 1.55792 A2 1.85459 -0.00000 -0.00000 -0.00000 -0.00000 1.85459 A3 1.91172 -0.00000 -0.00000 -0.00000 -0.00000 1.91172 A4 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A5 2.26965 -0.00000 -0.00000 -0.00000 -0.00000 2.26965 A6 1.77487 0.00000 0.00000 0.00000 0.00000 1.77487 A7 1.77962 0.00000 -0.00000 0.00000 0.00000 1.77962 A8 1.96655 -0.00000 0.00000 -0.00000 -0.00000 1.96655 A9 2.02389 -0.00000 -0.00000 -0.00000 -0.00000 2.02389 A10 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A11 2.14516 0.00000 -0.00000 -0.00000 -0.00000 2.14516 A12 1.93439 -0.00000 0.00000 0.00000 0.00000 1.93439 A13 2.13799 -0.00000 -0.00000 -0.00000 -0.00000 2.13799 A14 2.21074 0.00000 0.00000 0.00000 0.00000 2.21074 A15 1.94024 0.00000 -0.00000 0.00000 0.00000 1.94024 A16 1.90878 0.00000 -0.00000 0.00000 0.00000 1.90878 A17 1.85742 0.00000 0.00000 0.00000 0.00000 1.85742 A18 1.92814 -0.00000 -0.00000 -0.00000 -0.00000 1.92814 A19 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A20 1.89465 0.00000 -0.00000 -0.00000 -0.00000 1.89465 A21 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A22 1.92320 0.00000 -0.00000 0.00000 0.00000 1.92320 A23 1.85395 0.00000 -0.00000 0.00000 0.00000 1.85395 A24 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A25 1.89344 0.00000 -0.00000 0.00000 0.00000 1.89344 A26 1.93909 0.00000 0.00000 -0.00000 -0.00000 1.93909 A27 1.93447 0.00000 0.00000 0.00000 0.00000 1.93447 A28 1.93764 -0.00000 0.00000 -0.00000 -0.00000 1.93764 A29 1.88690 0.00000 -0.00000 0.00000 0.00000 1.88690 A30 1.92679 0.00000 0.00000 -0.00000 -0.00000 1.92679 A31 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89721 A32 1.87908 0.00000 -0.00000 0.00000 0.00000 1.87908 A33 1.91639 0.00000 -0.00000 0.00000 0.00000 1.91639 A34 1.94169 -0.00000 -0.00000 -0.00000 -0.00000 1.94169 A35 1.93445 -0.00000 -0.00000 -0.00000 -0.00000 1.93444 A36 1.89511 0.00000 0.00000 0.00000 0.00000 1.89511 A37 1.88915 -0.00000 -0.00000 -0.00000 -0.00000 1.88915 A38 1.88571 0.00000 0.00000 0.00000 0.00000 1.88571 A39 1.97803 0.00000 -0.00000 0.00000 0.00000 1.97803 A40 2.12320 -0.00000 -0.00000 -0.00000 -0.00000 2.12320 A41 2.18178 0.00000 0.00000 0.00000 0.00000 2.18178 A42 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A43 2.10585 0.00000 0.00000 0.00000 0.00000 2.10585 A44 2.24317 -0.00000 -0.00000 -0.00000 -0.00000 2.24316 A45 1.98893 0.00000 -0.00000 0.00000 0.00000 1.98893 A46 2.07665 0.00000 -0.00000 0.00000 0.00000 2.07665 A47 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A48 2.11765 -0.00000 -0.00000 -0.00000 -0.00000 2.11765 A49 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A52 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A53 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A54 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A55 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A56 2.08629 0.00000 -0.00000 -0.00000 -0.00000 2.08629 A57 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A58 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A59 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A60 2.09903 -0.00000 0.00000 -0.00000 -0.00000 2.09903 A61 2.08609 -0.00000 -0.00000 -0.00000 -0.00000 2.08609 A62 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.10201 -0.00000 -0.00000 -0.00000 -0.00000 2.10200 A64 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A65 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09119 A66 2.10454 0.00000 -0.00000 0.00000 0.00000 2.10454 A67 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A68 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 A69 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A70 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A71 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A72 2.07252 0.00000 -0.00000 0.00000 0.00000 2.07252 A73 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A74 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A75 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 A76 2.09613 -0.00000 -0.00000 -0.00000 -0.00000 2.09613 A77 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A78 2.08007 -0.00000 -0.00000 -0.00000 -0.00000 2.08007 A79 2.12263 0.00000 0.00000 0.00000 0.00000 2.12263 A80 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A81 2.07956 -0.00000 0.00000 -0.00000 -0.00000 2.07956 A82 2.05438 0.00000 -0.00000 0.00000 0.00000 2.05438 A83 2.14922 -0.00000 0.00000 -0.00000 -0.00000 2.14922 A84 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 A85 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D1 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D2 3.12767 0.00000 -0.00000 -0.00000 -0.00000 3.12767 D3 0.00283 0.00000 -0.00000 0.00000 0.00000 0.00283 D4 3.10210 0.00000 0.00000 -0.00000 -0.00000 3.10210 D5 0.97485 -0.00000 -0.00000 0.00001 0.00001 0.97486 D6 -1.15571 0.00000 -0.00000 0.00001 0.00001 -1.15570 D7 3.02554 -0.00000 -0.00000 0.00001 0.00001 3.02555 D8 0.01975 -0.00000 -0.00000 -0.00000 -0.00000 0.01975 D9 3.02357 -0.00000 -0.00000 -0.00000 -0.00000 3.02356 D10 -0.02446 0.00000 0.00000 0.00000 0.00000 -0.02446 D11 3.12907 0.00000 0.00000 0.00000 0.00000 3.12907 D12 -3.00981 0.00000 0.00000 0.00000 0.00000 -3.00980 D13 0.14372 0.00000 0.00000 0.00001 0.00001 0.14372 D14 -1.55115 0.00000 -0.00000 0.00001 0.00001 -1.55114 D15 2.59828 0.00000 -0.00000 0.00001 0.00001 2.59828 D16 0.55484 -0.00000 0.00000 0.00001 0.00001 0.55484 D17 1.42055 0.00000 -0.00000 0.00000 0.00000 1.42056 D18 -0.71320 0.00000 -0.00000 0.00000 0.00000 -0.71320 D19 -2.75664 -0.00000 -0.00000 0.00000 0.00000 -2.75664 D20 -0.00971 0.00000 0.00000 0.00000 0.00000 -0.00971 D21 3.12388 0.00000 0.00000 -0.00000 -0.00000 3.12388 D22 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D23 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D24 0.01696 -0.00000 -0.00000 0.00000 0.00000 0.01696 D25 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D26 -0.01206 0.00000 -0.00000 0.00000 0.00000 -0.01206 D27 -3.13363 -0.00000 0.00000 0.00000 0.00000 -3.13363 D28 0.01449 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.09834 D102 0.02954 0.00000 0.00000 -0.00000 -0.00000 0.02954 D103 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D104 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D105 -0.03728 0.00000 -0.00000 0.00000 0.00000 -0.03728 D106 3.09601 -0.00000 -0.00000 0.00000 0.00000 3.09601 D107 -3.13432 0.00000 -0.00000 0.00000 0.00000 -3.13432 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D110 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D111 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01301 D112 -3.12587 0.00000 0.00000 0.00000 0.00000 -3.12587 D113 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D114 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 D115 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D116 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D121 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D122 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00654 -0.00000 0.00000 -0.00000 -0.00000 -0.00654 D124 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.844907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132246 7.206859 6.384648 2 9 0 -1.957456 11.068927 3.111687 3 9 0 2.023080 9.529288 -0.241393 4 8 0 0.866789 8.099838 4.170863 5 7 0 1.465918 10.549757 5.228737 6 7 0 2.296675 9.889685 6.079514 7 7 0 3.471242 11.315075 4.750750 8 7 0 -0.583145 7.483545 6.448950 9 7 0 3.964617 5.644026 12.276825 10 6 0 3.477358 10.395896 5.749075 11 6 0 2.188767 11.374249 4.440918 12 6 0 0.072734 10.182412 5.156564 13 6 0 -0.158843 9.058608 4.102897 14 6 0 -1.546157 8.380829 4.333137 15 6 0 -1.838971 7.354082 3.236925 16 6 0 -1.611758 7.733039 5.689283 17 6 0 -2.280493 6.641462 7.763540 18 6 0 -0.933224 6.875325 7.633501 19 6 0 3.132115 5.849937 11.482971 20 6 0 0.109678 6.589787 8.619130 21 6 0 -0.112963 5.698854 9.679257 22 6 0 0.872300 5.454186 10.619856 23 6 0 2.114457 6.099986 10.516776 24 6 0 2.345485 6.989656 9.456960 25 6 0 1.354860 7.230595 8.519053 26 6 0 -0.073730 9.674646 2.713577 27 6 0 0.941023 9.300101 1.831779 28 6 0 1.036604 9.907405 0.587965 29 6 0 0.152264 10.892305 0.172572 30 6 0 -0.863877 11.275274 1.041836 31 6 0 -0.957182 10.665531 2.281950 32 1 0 4.379651 10.089377 6.259789 33 1 0 1.736219 11.993382 3.676888 34 1 0 0.882463 7.782800 5.089340 35 1 0 -2.316541 9.160838 4.299281 36 1 0 -2.811111 6.209912 8.600373 37 1 0 -1.063242 5.177379 9.756634 38 1 0 0.696467 4.759753 11.434848 39 1 0 3.304203 7.492199 9.379932 40 1 0 1.535445 7.935593 7.710530 41 1 0 1.656250 8.544525 2.131508 42 1 0 0.262855 11.344418 -0.806302 43 1 0 -1.584248 12.039525 0.772580 44 1 0 -0.522174 11.064756 4.911033 45 1 0 -0.208040 9.841005 6.153187 46 1 0 -1.027920 6.622959 3.188196 47 1 0 -2.774739 6.823753 3.430647 48 1 0 -1.920816 7.839669 2.261395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196920 0.000000 3 F 8.710653 5.427550 0.000000 4 O 4.657310 4.232458 4.779994 0.000000 5 N 5.801224 4.058438 5.592326 2.734987 0.000000 6 N 6.063319 5.319421 6.337082 2.981790 1.360027 7 N 7.946893 5.676079 5.496153 4.178181 2.198979 8 N 2.564879 5.087339 7.465799 2.769802 3.884486 9 N 9.355515 12.186068 13.250306 9.018546 8.943447 10 C 7.366191 6.078320 6.225081 3.818076 2.083342 11 C 7.032667 4.364772 5.035412 3.541514 1.350169 12 C 4.542467 3.014814 5.776535 2.437056 1.442605 13 C 4.180489 2.873828 4.884176 1.405624 2.476063 14 C 2.846503 2.981104 5.914790 2.434665 3.818238 15 C 3.406229 3.718843 5.634328 2.957961 5.010184 16 C 1.752792 4.229853 7.184113 2.929733 4.197391 17 C 1.716537 6.430127 9.536206 4.993953 5.977925 18 C 2.550538 6.251571 8.820272 4.090151 5.004020 19 C 8.190015 11.100449 12.338082 7.978764 7.998747 20 C 3.985443 7.393758 9.529461 4.758208 5.386604 21 C 4.716418 8.681752 10.846852 6.088270 6.769878 22 C 6.086480 9.793132 11.657507 6.970581 7.441867 23 C 6.769604 9.803376 11.291885 6.769542 6.941500 24 C 6.284251 8.684367 10.030540 5.600166 5.596948 25 C 4.968940 7.412411 9.081625 4.461003 4.674970 26 C 5.377848 2.377169 3.626237 2.342707 3.076095 27 C 6.457693 3.628786 2.349769 2.630106 3.657387 28 C 7.633728 4.084446 1.343109 4.016628 4.704646 29 C 7.934760 3.622225 2.351411 4.928971 5.235249 30 C 7.088239 2.350059 3.609663 4.782197 4.846077 31 C 5.790116 1.360786 4.066973 3.671191 3.816854 32 H 8.046930 7.143458 6.937759 4.545555 3.124878 33 H 7.344707 3.849325 4.637561 4.019902 2.136669 34 H 4.257631 4.772303 5.724329 0.971781 2.831236 35 H 2.971896 2.275989 6.291724 3.357946 4.135212 36 H 2.450810 7.380002 10.609641 6.059647 6.963846 37 H 4.446330 8.925540 11.332477 6.592922 7.467325 38 H 6.793518 10.776084 12.682388 7.996915 8.522441 39 H 7.104999 8.931345 9.917706 5.783131 5.473606 40 H 4.906766 6.570197 8.124698 3.606011 3.605271 41 H 6.542801 4.515775 2.595184 2.231584 3.694591 42 H 8.964143 4.511797 2.590794 5.971952 6.204881 43 H 7.566126 2.559837 4.510239 5.751265 5.601809 44 H 4.885426 2.301672 5.948401 3.356755 2.078141 45 H 3.942497 3.717388 6.779802 2.848952 2.039380 46 H 3.871231 4.542744 5.432995 2.595521 5.079643 47 H 3.000117 4.334881 6.619884 3.929000 5.924475 48 H 4.343872 3.339528 4.967200 3.388879 5.255441 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770856 5.831171 0.000000 9 N 7.695084 9.436421 7.617749 0.000000 10 C 1.326443 1.357049 5.045720 8.088833 0.000000 11 C 2.213724 1.320697 5.182014 9.868665 2.080605 12 C 2.425580 3.605200 3.063384 9.297409 3.462384 13 C 3.259950 4.323063 2.857415 9.771151 4.209536 14 C 4.482615 5.827392 2.491821 10.047930 5.594736 15 C 5.622559 6.795550 3.451227 10.877763 6.620187 16 C 4.480988 6.288777 1.302838 8.880070 5.743995 17 C 5.859809 8.000127 2.306131 7.769558 7.162869 18 C 4.683320 6.886287 1.376825 6.860423 5.949681 19 C 6.798152 8.677877 6.466313 1.168616 7.325469 20 C 4.703395 6.970855 2.447139 5.397569 5.836518 21 C 6.027235 8.287258 3.720360 4.834979 7.099221 22 C 6.505167 8.692003 4.861386 3.513404 7.411567 23 C 5.838177 7.892090 5.073313 2.593986 6.560741 24 C 4.451931 6.490378 4.227165 3.519083 5.160622 25 C 3.729494 5.946609 2.846959 4.842405 4.711359 26 C 4.122450 4.405441 4.360440 11.135971 4.727015 27 C 4.497628 4.356894 5.190495 11.472053 4.793638 28 C 5.634289 5.023722 6.545979 12.781985 5.730005 29 C 6.363624 5.670455 7.180069 13.732859 6.511533 30 C 6.106320 5.705338 6.610061 13.462923 6.463569 31 C 5.060733 5.111538 5.256313 12.220358 5.635495 32 H 2.100277 2.145867 5.608519 7.492537 1.081164 33 H 3.242263 2.150252 5.779482 10.919662 3.142847 34 H 2.723858 4.392424 2.021411 8.107649 3.741256 35 H 4.998220 6.192172 3.230952 10.745330 6.098896 36 H 6.781219 8.963830 3.348820 7.729619 8.074478 37 H 6.856827 9.126430 4.060747 5.643446 7.994404 38 H 7.586597 9.764670 5.823713 3.488791 8.475109 39 H 4.201881 6.005965 4.868491 3.499126 4.652371 40 H 2.656719 4.891677 2.506862 5.657138 3.697488 41 H 4.219757 4.222626 4.978039 10.801338 4.453178 42 H 7.325786 6.416809 8.262006 14.743328 7.362451 43 H 6.917148 6.473689 7.347131 14.284256 7.286074 44 H 3.269870 4.004463 3.897945 10.186781 4.140766 45 H 2.506270 4.204382 2.405368 8.516140 3.748781 46 H 5.484903 6.685805 3.401610 10.415706 6.410202 47 H 6.491200 7.805570 3.787950 11.183270 7.564656 48 H 6.047134 6.881106 4.410420 11.822352 6.916537 11 12 13 14 15 11 C 0.000000 12 C 2.531841 0.000000 13 C 3.314773 1.557812 0.000000 14 C 4.787676 2.558231 1.561101 0.000000 15 C 5.816701 3.916514 2.545220 1.530238 0.000000 16 C 5.409327 3.020055 2.526800 1.504349 2.491846 17 C 7.308446 4.987217 4.872813 3.915649 4.603587 18 C 6.338748 4.252528 4.222743 3.678943 4.514362 19 C 8.999913 8.255518 8.694335 8.911328 9.745328 20 C 6.683647 4.989758 5.153983 4.931466 5.774904 21 C 8.059049 6.371148 6.510441 6.150450 6.871865 22 C 8.657915 7.269318 7.518369 7.344181 8.091246 23 C 8.046082 7.040363 7.420188 7.539213 8.378460 24 C 6.664075 5.818290 6.262445 6.582841 7.505419 25 C 5.873368 4.654396 5.013518 5.221190 6.173871 26 C 3.315305 2.499492 1.522155 2.542632 2.962260 27 C 3.559012 3.547759 2.534956 3.645260 3.672845 28 C 4.280696 4.677261 3.808451 4.798688 4.669623 29 C 4.753777 5.034923 4.348182 5.148053 5.086679 30 C 4.569704 4.359194 3.844577 4.435762 4.598366 31 C 3.880776 3.091527 2.556442 3.126360 3.557418 32 H 3.123966 4.446942 5.129580 6.461139 7.435779 33 H 1.082528 2.869884 3.519324 4.924957 5.873556 34 H 3.876259 2.533440 1.919655 2.612982 3.319856 35 H 5.021658 2.736272 2.169027 1.096838 2.149661 36 H 8.304831 5.996428 5.947848 4.951998 5.569628 37 H 8.788264 6.892129 6.917125 6.317405 6.917109 38 H 9.741333 8.319322 8.542202 8.281053 8.964649 39 H 6.380311 5.959570 6.503339 7.055904 8.012980 40 H 4.789733 3.702764 4.140868 4.593614 5.633647 41 H 3.691109 3.786972 2.728592 3.889650 3.854306 42 H 5.589575 6.078007 5.431665 6.202356 6.057073 43 H 5.304238 5.041208 4.691338 5.105397 5.300118 44 H 2.768753 1.092123 2.193108 2.930182 4.278515 45 H 3.320750 1.090253 2.195053 2.689843 4.165250 46 H 5.872917 4.213742 2.743057 2.160918 1.093032 47 H 6.809115 4.729428 3.505625 2.179079 1.092904 48 H 5.842281 4.224298 2.825153 2.173784 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230709 1.373586 0.000000 19 C 7.721219 6.614908 5.691821 0.000000 20 C 3.585299 2.539217 1.463093 4.228958 0.000000 21 C 4.722731 3.042478 2.498406 3.715742 1.402569 22 C 5.972793 4.416817 3.768006 2.451193 2.423651 23 C 6.313179 5.214316 4.266473 1.425372 2.803588 24 C 5.514325 4.938480 3.753399 2.454071 2.420885 25 C 4.130481 3.759478 2.479062 3.721513 1.403969 26 C 3.871717 6.290638 5.725432 10.090000 6.665249 27 C 4.883924 7.254814 6.561426 10.480936 7.355615 28 C 6.145335 8.553268 7.919174 11.813356 8.738730 29 C 6.597488 9.033868 8.542826 12.736959 9.479337 30 C 5.891139 8.286152 7.925554 12.426566 8.961974 31 C 4.542896 6.927634 6.557845 11.161142 7.609844 32 H 6.463342 7.648981 6.359548 6.841843 6.003855 33 H 5.780071 7.840775 6.998230 10.031220 7.501349 34 H 2.565843 4.296311 3.254686 7.048078 3.805245 35 H 2.113631 4.283649 4.272488 9.604963 5.581929 36 H 3.497543 1.080778 2.214515 6.615201 2.945449 37 H 4.834833 2.756386 2.721694 4.586239 2.159758 38 H 6.868759 5.087399 4.645619 2.668932 3.409049 39 H 6.151875 5.875824 4.624537 2.673838 3.405606 40 H 3.745845 4.029761 2.687830 4.596806 2.160917 41 H 4.898587 7.130174 6.305833 9.843212 6.949973 42 H 7.664781 10.100921 9.624638 13.764018 10.557876 43 H 6.536096 8.859874 8.611912 13.238865 9.702442 44 H 3.590711 5.549235 5.013194 9.150876 5.845901 45 H 2.574715 4.138282 3.393004 7.449285 4.092950 46 H 2.797961 4.743739 4.453470 9.311646 5.548899 47 H 2.698289 4.364799 4.588880 10.033900 5.940956 48 H 3.443444 5.642576 5.546604 10.701804 6.790133 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413243 1.403793 0.000000 24 C 2.785596 2.424926 1.402888 0.000000 25 C 2.418017 2.793182 2.417884 1.385301 0.000000 26 C 8.020546 9.012019 8.857554 7.650816 6.458932 27 C 8.698436 9.593023 9.329891 8.090369 7.012400 28 C 10.083898 10.977112 10.688289 9.427912 8.376680 29 C 10.836021 11.799887 11.568020 10.307316 9.193373 30 C 10.308510 11.341862 11.199490 9.974008 8.785841 31 C 8.949902 10.001290 9.904117 8.712086 7.486373 32 H 7.152134 7.266132 6.258457 4.895713 4.735637 33 H 8.892075 9.576651 9.036552 7.669271 6.802657 34 H 5.138194 6.000762 5.814356 4.673929 3.505855 35 H 6.766479 7.991098 8.225558 7.283555 5.917052 36 H 2.950454 4.268132 5.286389 5.285094 4.289956 37 H 1.086717 2.137311 3.395112 3.872153 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878195 39 H 3.870750 3.406620 2.155497 1.085184 2.146971 40 H 3.405310 3.880892 3.402900 2.144990 1.087816 41 H 8.258115 9.067349 8.746339 7.520300 6.528245 42 H 11.914721 12.869473 12.615253 11.341775 10.250769 43 H 11.031668 12.098354 11.996162 10.787142 9.579771 44 H 7.190015 8.124882 7.938836 6.745025 5.589441 45 H 5.440554 6.353144 6.199203 5.056243 3.854117 46 H 6.620045 7.759281 7.991003 7.128235 5.870682 47 H 6.884445 8.176878 8.639520 7.909530 6.565896 48 H 7.929445 9.129945 9.352072 8.408329 7.089380 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826743 2.431095 1.387312 0.000000 30 C 2.445621 2.789800 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707909 5.661660 6.586249 7.454510 7.491861 33 H 3.095226 3.360138 3.792388 4.000189 3.770899 34 H 3.183965 3.594070 4.979969 5.863175 5.623999 35 H 2.794397 4.088971 5.057155 5.111038 4.146326 36 H 7.358804 8.333165 9.626788 10.086339 9.304896 37 H 8.414819 9.155176 10.528390 11.224619 10.638222 38 H 10.040415 10.625135 12.011199 12.835233 12.365330 39 H 7.785485 8.113430 9.395420 10.308779 10.060238 40 H 5.530215 6.064234 7.407282 8.214386 7.834647 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383620 2.166010 1.084211 44 H 2.638621 3.838849 4.739005 4.789324 3.889957 45 H 3.446249 4.504164 5.703091 6.082994 5.349127 46 H 3.232419 3.589386 4.670230 5.358558 5.126188 47 H 3.992146 4.742949 5.667106 5.977919 5.401282 48 H 2.642600 3.241536 3.977717 4.240216 3.795764 31 32 33 34 35 31 C 0.000000 32 H 6.681089 0.000000 33 H 3.311110 4.157445 0.000000 34 H 4.424463 4.349778 4.522491 0.000000 35 H 2.860347 7.038804 4.983527 3.571668 0.000000 36 H 7.950602 8.499155 8.852539 5.333275 5.239461 37 H 9.273724 8.122852 9.552916 5.688376 6.871783 38 H 11.017636 8.291680 10.657975 7.031278 8.908652 39 H 8.866272 4.199667 7.432626 4.935428 7.758230 40 H 6.567742 3.851355 5.725053 2.705618 5.289200 41 H 3.369173 5.181330 3.780107 3.150832 4.567511 42 H 3.389200 8.273620 4.763502 6.915753 6.122768 43 H 2.135244 8.335505 4.411648 6.545135 4.610934 44 H 2.694567 5.176717 2.736020 3.574358 2.686800 45 H 4.028342 4.595645 3.813781 2.560698 2.888836 46 H 4.143510 7.119871 6.059764 2.934135 3.055468 47 H 4.402531 8.357849 6.865453 4.128700 2.535042 48 H 2.985717 7.793858 5.712343 3.982321 2.460705 36 37 38 39 40 36 H 0.000000 37 H 2.336260 0.000000 38 H 4.737121 2.467264 0.000000 39 H 6.296748 4.957305 4.299910 0.000000 40 H 4.760499 4.306677 4.965923 2.472247 0.000000 41 H 8.200850 8.767887 10.089490 7.507515 5.613455 42 H 11.148899 12.303110 13.906530 11.307022 9.261533 43 H 9.836866 11.316966 13.110328 10.893192 8.643488 44 H 6.513061 7.644201 9.154141 6.882977 4.675750 45 H 5.094069 5.955301 7.384659 5.316448 3.015899 46 H 5.713321 6.725721 8.628576 7.606607 5.361470 47 H 5.206168 6.757061 8.965300 8.531960 6.175052 48 H 6.605405 8.000114 10.024385 8.837144 6.453527 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338531 5.777751 4.382348 0.000000 45 H 4.618478 7.135579 5.973138 1.771777 0.000000 46 H 3.466090 6.317776 5.956835 4.790982 4.451876 47 H 4.927726 6.900371 5.973849 5.025106 4.806660 48 H 3.648163 5.144166 4.468628 4.402041 4.699468 46 47 48 46 H 0.000000 47 H 1.774958 0.000000 48 H 1.771046 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363680 0.0799888 0.0657353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4093604249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4045753300 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.000057 0.000013 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002518 -0.000008057 -0.000000619 2 9 -0.000005458 -0.000002510 0.000002491 3 9 -0.000002635 0.000008449 0.000000692 4 8 0.000000562 0.000002243 -0.000000253 5 7 -0.000004048 0.000002054 0.000002011 6 7 -0.000002859 0.000003703 0.000000857 7 7 -0.000005486 0.000007048 0.000002092 8 7 0.000002136 -0.000002826 -0.000000997 9 7 0.000006454 0.000001452 -0.000003017 10 6 -0.000004016 0.000006016 0.000001457 11 6 -0.000006098 0.000004848 0.000002296 12 6 -0.000003226 -0.000000047 0.000001513 13 6 -0.000001289 -0.000000151 0.000000323 14 6 0.000000035 -0.000002773 -0.000000083 15 6 0.000002274 -0.000002331 -0.000000652 16 6 0.000002381 -0.000004092 -0.000000403 17 6 0.000003854 -0.000007206 -0.000001442 18 6 0.000003725 -0.000004581 -0.000001369 19 6 0.000006137 0.000000455 -0.000002574 20 6 0.000004272 -0.000003055 -0.000001734 21 6 0.000006255 -0.000004733 -0.000002264 22 6 0.000006783 -0.000003435 -0.000002824 23 6 0.000005365 -0.000000795 -0.000002310 24 6 0.000003599 0.000000518 -0.000001437 25 6 0.000002976 -0.000000611 -0.000001204 26 6 -0.000002710 0.000001573 0.000001123 27 6 -0.000001891 0.000004435 0.000000660 28 6 -0.000003337 0.000005821 0.000001065 29 6 -0.000005397 0.000004255 0.000002151 30 6 -0.000006021 0.000001409 0.000002544 31 6 -0.000004731 0.000000155 0.000001851 32 1 -0.000003095 0.000007604 0.000000923 33 1 -0.000007328 0.000004546 0.000002783 34 1 0.000001605 0.000001511 -0.000000773 35 1 -0.000001468 -0.000004443 0.000000862 36 1 0.000005075 -0.000009269 -0.000001660 37 1 0.000007284 -0.000006661 -0.000002815 38 1 0.000008327 -0.000004454 -0.000003403 39 1 0.000002483 0.000002609 -0.000001207 40 1 0.000001339 0.000000527 -0.000000749 41 1 -0.000000330 0.000005585 -0.000000068 42 1 -0.000006392 0.000005348 0.000002513 43 1 -0.000007649 0.000000177 0.000003285 44 1 -0.000005312 -0.000001272 0.000002297 45 1 -0.000002667 -0.000001802 0.000001219 46 1 0.000003662 -0.000000838 -0.000001541 47 1 0.000003282 -0.000004602 -0.000001194 48 1 0.000001062 -0.000001801 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009269 RMS 0.000003673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000074 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities 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 37 38 39 40 41 42 DE= -2.32D-11 DEPred=-2.84D-11 R= 8.15D-01 Trust test= 8.15D-01 RLast= 1.21D-04 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 0 ITU= -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00108 0.00296 0.00378 0.00458 0.00751 Eigenvalues --- 0.01049 0.01061 0.01437 0.01545 0.01608 Eigenvalues --- 0.01873 0.01949 0.01996 0.02060 0.02106 Eigenvalues --- 0.02143 0.02159 0.02170 0.02177 0.02204 Eigenvalues --- 0.02212 0.02218 0.02230 0.02245 0.02248 Eigenvalues --- 0.02256 0.02265 0.02327 0.02396 0.02453 Eigenvalues --- 0.02589 0.03062 0.03376 0.04532 0.04667 Eigenvalues --- 0.04997 0.05334 0.05484 0.05545 0.05652 Eigenvalues --- 0.05699 0.05901 0.06323 0.07074 0.07306 Eigenvalues --- 0.08296 0.08530 0.09119 0.09882 0.12795 Eigenvalues --- 0.14461 0.15572 0.15782 0.15970 0.15983 Eigenvalues --- 0.15997 0.16002 0.16008 0.16019 0.16045 Eigenvalues --- 0.16062 0.16213 0.16405 0.17771 0.18734 Eigenvalues --- 0.18933 0.20161 0.20540 0.21459 0.21829 Eigenvalues --- 0.22485 0.22752 0.23212 0.23568 0.23669 Eigenvalues --- 0.23968 0.24383 0.24819 0.24998 0.25218 Eigenvalues --- 0.25581 0.26040 0.26299 0.26602 0.27374 Eigenvalues --- 0.28466 0.29223 0.30400 0.31686 0.32836 Eigenvalues --- 0.33602 0.34209 0.34469 0.34540 0.34591 Eigenvalues --- 0.34714 0.35017 0.35278 0.35402 0.35420 Eigenvalues --- 0.35437 0.35496 0.35553 0.35678 0.35836 Eigenvalues --- 0.36050 0.36101 0.37124 0.37256 0.39627 Eigenvalues --- 0.40573 0.41763 0.41972 0.42876 0.44205 Eigenvalues --- 0.44927 0.45380 0.45682 0.45808 0.46485 Eigenvalues --- 0.46635 0.47066 0.47356 0.47688 0.48145 Eigenvalues --- 0.48298 0.48786 0.49751 0.52085 0.52600 Eigenvalues --- 0.52935 0.54602 0.55669 0.56843 0.57950 Eigenvalues --- 0.61877 0.64591 1.22969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.57368117D-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= 1.08280218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31230 0.00000 0.00000 0.00000 0.00000 3.31230 R2 3.24378 -0.00000 0.00000 -0.00000 -0.00000 3.24378 R3 2.57151 0.00000 0.00000 0.00000 0.00000 2.57151 R4 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R5 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R6 1.83640 -0.00000 0.00000 -0.00000 -0.00000 1.83640 R7 2.57008 -0.00000 0.00000 -0.00000 -0.00000 2.57008 R8 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R9 2.72613 -0.00000 0.00000 -0.00000 -0.00000 2.72613 R10 2.50661 -0.00000 0.00000 -0.00000 -0.00000 2.50661 R11 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R12 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R13 2.46201 -0.00000 0.00000 -0.00000 -0.00000 2.46201 R14 2.60182 -0.00000 0.00000 0.00000 0.00000 2.60182 R15 2.20836 -0.00000 0.00000 -0.00000 -0.00000 2.20836 R16 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R17 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R18 2.94384 0.00000 0.00000 0.00000 0.00000 2.94384 R19 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R20 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.87646 0.00000 0.00000 0.00000 0.00000 2.87646 R23 2.89173 -0.00000 0.00000 -0.00000 -0.00000 2.89173 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R26 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R27 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59570 0.00000 0.00000 0.00000 0.00000 2.59570 R30 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R31 2.76485 -0.00000 0.00000 -0.00000 -0.00000 2.76485 R32 2.69356 -0.00000 0.00000 -0.00000 -0.00000 2.69356 R33 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R34 2.65312 -0.00000 0.00000 -0.00000 -0.00000 2.65312 R35 2.61530 -0.00000 0.00000 -0.00000 -0.00000 2.61530 R36 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R37 2.65278 -0.00000 0.00000 -0.00000 -0.00000 2.65278 R38 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R39 2.65108 -0.00000 0.00000 -0.00000 -0.00000 2.65107 R40 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R41 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R42 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R43 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R44 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R45 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R46 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 R47 2.62164 -0.00000 0.00000 -0.00000 -0.00000 2.62164 R48 2.62857 -0.00000 0.00000 -0.00000 -0.00000 2.62857 R49 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R50 2.61737 -0.00000 0.00000 -0.00000 -0.00000 2.61737 R51 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 A1 1.55792 -0.00000 0.00000 -0.00000 -0.00000 1.55792 A2 1.85459 0.00000 0.00000 0.00000 0.00000 1.85459 A3 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A4 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A5 2.26965 -0.00000 0.00000 -0.00000 -0.00000 2.26965 A6 1.77487 0.00000 0.00000 0.00000 0.00000 1.77487 A7 1.77962 -0.00000 0.00000 -0.00000 -0.00000 1.77962 A8 1.96655 -0.00000 0.00000 -0.00000 -0.00000 1.96655 A9 2.02389 0.00000 0.00000 0.00000 0.00000 2.02389 A10 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A11 2.14516 -0.00000 0.00000 -0.00000 -0.00000 2.14516 A12 1.93439 -0.00000 0.00000 -0.00000 -0.00000 1.93439 A13 2.13799 0.00000 0.00000 0.00000 0.00000 2.13799 A14 2.21074 0.00000 0.00000 0.00000 0.00000 2.21074 A15 1.94024 0.00000 0.00000 -0.00000 -0.00000 1.94024 A16 1.90878 0.00000 0.00000 0.00000 0.00000 1.90878 A17 1.85742 0.00000 0.00000 0.00000 0.00000 1.85742 A18 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A19 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A20 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A21 1.92932 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.840450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132247 7.206872 6.384655 2 9 0 -1.957456 11.068929 3.111682 3 9 0 2.023081 9.529283 -0.241393 4 8 0 0.866788 8.099842 4.170865 5 7 0 1.465913 10.549757 5.228743 6 7 0 2.296665 9.889682 6.079521 7 7 0 3.471240 11.315071 4.750762 8 7 0 -0.583144 7.483543 6.448947 9 7 0 3.964621 5.644022 12.276817 10 6 0 3.477350 10.395889 5.749086 11 6 0 2.188766 11.374249 4.440927 12 6 0 0.072729 10.182415 5.156563 13 6 0 -0.158845 9.058610 4.102896 14 6 0 -1.546158 8.380829 4.333136 15 6 0 -1.838968 7.354079 3.236926 16 6 0 -1.611758 7.733042 5.689284 17 6 0 -2.280494 6.641473 7.763545 18 6 0 -0.933223 6.875329 7.633500 19 6 0 3.132119 5.849935 11.482964 20 6 0 0.109680 6.589789 8.619128 21 6 0 -0.112959 5.698852 9.679253 22 6 0 0.872304 5.454183 10.619850 23 6 0 2.114460 6.099985 10.516771 24 6 0 2.345486 6.989657 9.456957 25 6 0 1.354861 7.230598 8.519051 26 6 0 -0.073731 9.674647 2.713576 27 6 0 0.941023 9.300100 1.831779 28 6 0 1.036604 9.907403 0.587963 29 6 0 0.152265 10.892301 0.172568 30 6 0 -0.863877 11.275272 1.041831 31 6 0 -0.957183 10.665531 2.281946 32 1 0 4.379642 10.089366 6.259802 33 1 0 1.736222 11.993385 3.676897 34 1 0 0.882463 7.782806 5.089342 35 1 0 -2.316543 9.160837 4.299278 36 1 0 -2.811110 6.209928 8.600381 37 1 0 -1.063238 5.177375 9.756628 38 1 0 0.696473 4.759748 11.434840 39 1 0 3.304204 7.492201 9.379929 40 1 0 1.535444 7.935598 7.710529 41 1 0 1.656250 8.544525 2.131510 42 1 0 0.262856 11.344412 -0.806306 43 1 0 -1.584248 12.039523 0.772573 44 1 0 -0.522177 11.064760 4.911028 45 1 0 -0.208051 9.841010 6.153185 46 1 0 -1.027916 6.622956 3.188201 47 1 0 -2.774735 6.823749 3.430648 48 1 0 -1.920811 7.839663 2.261394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196919 0.000000 3 F 8.710655 5.427550 0.000000 4 O 4.657311 4.232458 4.779993 0.000000 5 N 5.801214 4.058440 5.592333 2.734984 0.000000 6 N 6.063305 5.319421 6.337088 2.981785 1.360027 7 N 7.946883 5.676082 5.496163 4.178175 2.198979 8 N 2.564880 5.087344 7.465796 2.769799 3.884482 9 N 9.355513 12.186071 13.250299 9.018541 8.943441 10 C 7.366176 6.078322 6.225090 3.818068 2.083342 11 C 7.032659 4.364776 5.035422 3.541511 1.350170 12 C 4.542459 3.014813 5.776537 2.437056 1.442605 13 C 4.180488 2.873829 4.884176 1.405624 2.476063 14 C 2.846503 2.981107 5.914789 2.434665 3.818236 15 C 3.406235 3.718849 5.634327 2.957959 5.010182 16 C 1.752793 4.229856 7.184112 2.929732 4.197384 17 C 1.716537 6.430128 9.536206 4.993954 5.977914 18 C 2.550538 6.251574 8.820270 4.090149 5.004012 19 C 8.190014 11.100452 12.338076 7.978759 7.998741 20 C 3.985443 7.393762 9.529458 4.758206 5.386597 21 C 4.716418 8.681756 10.846847 6.088267 6.769871 22 C 6.086480 9.793135 11.657501 6.970578 7.441860 23 C 6.769603 9.803379 11.291879 6.769537 6.941493 24 C 6.284249 8.684370 10.030535 5.600163 5.596942 25 C 4.968939 7.412413 9.081622 4.461000 4.674963 26 C 5.377848 2.377169 3.626237 2.342707 3.076099 27 C 6.457694 3.628787 2.349769 2.630106 3.657392 28 C 7.633729 4.084446 1.343109 4.016627 4.704653 29 C 7.934760 3.622225 2.351411 4.928970 5.235256 30 C 7.088239 2.350059 3.609663 4.782197 4.846083 31 C 5.790116 1.360786 4.066973 3.671191 3.816858 32 H 8.046915 7.143459 6.937766 4.545547 3.124877 33 H 7.344702 3.849330 4.637573 4.019900 2.136670 34 H 4.257633 4.772304 5.724328 0.971781 2.831230 35 H 2.971892 2.275993 6.291724 3.357946 4.135212 36 H 2.450810 7.380002 10.609642 6.059647 6.963834 37 H 4.446331 8.925544 11.332471 6.592918 7.467317 38 H 6.793519 10.776088 12.682381 7.996911 8.522434 39 H 7.104997 8.931348 9.917702 5.783128 5.473601 40 H 4.906763 6.570198 8.124696 3.606008 3.605263 41 H 6.542802 4.515776 2.595184 2.231583 3.694596 42 H 8.964144 4.511797 2.590794 5.971951 6.204889 43 H 7.566126 2.559837 4.510239 5.751265 5.601814 44 H 4.885421 2.301671 5.948400 3.356754 2.078141 45 H 3.942484 3.717384 6.779805 2.848954 2.039380 46 H 3.871238 4.542750 5.432995 2.595520 5.079641 47 H 3.000126 4.334887 6.619882 3.928999 5.924473 48 H 4.343878 3.339535 4.967197 3.388876 5.255441 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770846 5.831164 0.000000 9 N 7.695075 9.436404 7.617747 0.000000 10 C 1.326443 1.357049 5.045709 8.088816 0.000000 11 C 2.213724 1.320697 5.182010 9.868654 2.080605 12 C 2.425580 3.605199 3.063387 9.297411 3.462383 13 C 3.259948 4.323062 2.857416 9.771150 4.209533 14 C 4.482609 5.827390 2.491821 10.047929 5.594731 15 C 5.622552 6.795548 3.451222 10.877756 6.620181 16 C 4.480977 6.288769 1.302837 8.880068 5.743984 17 C 5.859793 8.000113 2.306132 7.769556 7.162852 18 C 4.683306 6.886276 1.376825 6.860422 5.949666 19 C 6.798142 8.677860 6.466311 1.168616 7.325452 20 C 4.703382 6.970842 2.447139 5.397568 5.836502 21 C 6.027223 8.287245 3.720359 4.834978 7.099204 22 C 6.505155 8.691989 4.861385 3.513404 7.411550 23 C 5.838167 7.892074 5.073312 2.593986 6.560723 24 C 4.451921 6.490362 4.227165 3.519083 5.160605 25 C 3.729481 5.946594 2.846959 4.842404 4.711342 26 C 4.122451 4.405444 4.360440 11.135969 4.727017 27 C 4.497632 4.356899 5.190493 11.472048 4.793642 28 C 5.634295 5.023731 6.545977 12.781980 5.730013 29 C 6.363631 5.670467 7.180069 13.732856 6.511541 30 C 6.106325 5.705348 6.610062 13.462922 6.463576 31 C 5.060736 5.111544 5.256315 12.220358 5.635499 32 H 2.100277 2.145867 5.608505 7.492516 1.081164 33 H 3.242263 2.150252 5.779481 10.919652 3.142847 34 H 2.723848 4.392414 2.021408 8.107644 3.741244 35 H 4.998218 6.192173 3.230954 10.745332 6.098894 36 H 6.781201 8.963815 3.348820 7.729617 8.074459 37 H 6.856814 9.126417 4.060745 5.643446 7.994387 38 H 7.586586 9.764655 5.823711 3.488790 8.475091 39 H 4.201873 6.005949 4.868491 3.499125 4.652355 40 H 2.656706 4.891662 2.506862 5.657138 3.697471 41 H 4.219760 4.222629 4.978035 10.801331 4.453180 42 H 7.325793 6.416822 8.262005 14.743325 7.362461 43 H 6.917152 6.473699 7.347134 14.284257 7.286081 44 H 3.269871 4.004463 3.897951 10.186785 4.140766 45 H 2.506272 4.204382 2.405373 8.516148 3.748783 46 H 5.484895 6.685801 3.401602 10.415695 6.410193 47 H 6.491192 7.805568 3.787946 11.183264 7.564649 48 H 6.047130 6.881107 4.410416 11.822345 6.916533 11 12 13 14 15 11 C 0.000000 12 C 2.531840 0.000000 13 C 3.314774 1.557812 0.000000 14 C 4.787676 2.558230 1.561101 0.000000 15 C 5.816703 3.916513 2.545220 1.530238 0.000000 16 C 5.409322 3.020052 2.526799 1.504349 2.491846 17 C 7.308436 4.987212 4.872812 3.915649 4.603588 18 C 6.338740 4.252527 4.222742 3.678943 4.514359 19 C 8.999903 8.255520 8.694334 8.911326 9.745322 20 C 6.683639 4.989759 5.153983 4.931466 5.774900 21 C 8.059040 6.371149 6.510441 6.150449 6.871860 22 C 8.657906 7.269320 7.518368 7.344180 8.091240 23 C 8.046071 7.040365 7.420187 7.539212 8.378454 24 C 6.664065 5.818292 6.262445 6.582841 7.505414 25 C 5.873358 4.654397 5.013518 5.221190 6.173867 26 C 3.315311 2.499493 1.522155 2.542632 2.962261 27 C 3.559019 3.547761 2.534956 3.645260 3.672845 28 C 4.280706 4.677263 3.808451 4.798688 4.669623 29 C 4.753788 5.034925 4.348182 5.148054 5.086680 30 C 4.569713 4.359195 3.844577 4.435763 4.598369 31 C 3.880783 3.091527 2.556442 3.126362 3.557422 32 H 3.123966 4.446941 5.129577 6.461133 7.435770 33 H 1.082529 2.869884 3.519326 4.924960 5.873561 34 H 3.876253 2.533439 1.919655 2.612983 3.319855 35 H 5.021661 2.736272 2.169028 1.096838 2.149661 36 H 8.304820 5.996421 5.947846 4.951999 5.569631 37 H 8.788256 6.892129 6.917124 6.317404 6.917102 38 H 9.741324 8.319324 8.542201 8.281052 8.964642 39 H 6.380301 5.959573 6.503340 7.055905 8.012976 40 H 4.789723 3.702764 4.140868 4.593613 5.633643 41 H 3.691114 3.786974 2.728592 3.889649 3.854304 42 H 5.589587 6.078009 5.431665 6.202356 6.057075 43 H 5.304248 5.041208 4.691339 5.105399 5.300123 44 H 2.768752 1.092123 2.193108 2.930185 4.278517 45 H 3.320750 1.090253 2.195053 2.689840 4.165247 46 H 5.872917 4.213741 2.743057 2.160918 1.093032 47 H 6.809116 4.729427 3.505625 2.179079 1.092904 48 H 5.842285 4.224298 2.825152 2.173784 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230709 1.373586 0.000000 19 C 7.721217 6.614907 5.691820 0.000000 20 C 3.585299 2.539217 1.463093 4.228957 0.000000 21 C 4.722730 3.042479 2.498406 3.715741 1.402569 22 C 5.972792 4.416817 3.768006 2.451193 2.423651 23 C 6.313177 5.214315 4.266472 1.425372 2.803587 24 C 5.514324 4.938478 3.753399 2.454071 2.420885 25 C 4.130480 3.759476 2.479061 3.721513 1.403969 26 C 3.871717 6.290638 5.725432 10.089998 6.665248 27 C 4.883923 7.254813 6.561425 10.480932 7.355613 28 C 6.145334 8.553268 7.919172 11.813351 8.738728 29 C 6.597488 9.033868 8.542825 12.736956 9.479336 30 C 5.891140 8.286152 7.925554 12.426565 8.961975 31 C 4.542897 6.927634 6.557846 11.161142 7.609846 32 H 6.463329 7.648961 6.359530 6.841821 6.003836 33 H 5.780069 7.840769 6.998225 10.031211 7.501343 34 H 2.565842 4.296312 3.254685 7.048074 3.805243 35 H 2.113631 4.283648 4.272489 9.604965 5.581931 36 H 3.497543 1.080778 2.214515 6.615199 2.945447 37 H 4.834832 2.756388 2.721694 4.586239 2.159757 38 H 6.868758 5.087400 4.645619 2.668931 3.409048 39 H 6.151874 5.875822 4.624536 2.673838 3.405606 40 H 3.745843 4.029758 2.687829 4.596807 2.160916 41 H 4.898585 7.130173 6.305830 9.843206 6.949969 42 H 7.664781 10.100921 9.624638 13.764016 10.557875 43 H 6.536097 8.859874 8.611913 13.238866 9.702444 44 H 3.590712 5.549233 5.013197 9.150881 5.845906 45 H 2.574709 4.138274 3.393004 7.449293 4.092954 46 H 2.797959 4.743740 4.453465 9.311635 5.548892 47 H 2.698290 4.364802 4.588878 10.033895 5.940953 48 H 3.443444 5.642578 5.546602 10.701797 6.790129 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413243 1.403793 0.000000 24 C 2.785597 2.424926 1.402888 0.000000 25 C 2.418018 2.793182 2.417884 1.385301 0.000000 26 C 8.020545 9.012018 8.857553 7.650815 6.458931 27 C 8.698432 9.593018 9.329887 8.090365 7.012397 28 C 10.083895 10.977108 10.688285 9.427909 8.376677 29 C 10.836019 11.799885 11.568018 10.307314 9.193372 30 C 10.308510 11.341862 11.199490 9.974009 8.785841 31 C 8.949903 10.001291 9.904118 8.712087 7.486374 32 H 7.152114 7.266110 6.258435 4.895691 4.735617 33 H 8.892070 9.576645 9.036543 7.669263 6.802649 34 H 5.138191 6.000759 5.814352 4.673926 3.505852 35 H 6.766480 7.991099 8.225559 7.283557 5.917053 36 H 2.950455 4.268132 5.286386 5.285091 4.289953 37 H 1.086717 2.137311 3.395112 3.872153 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878196 39 H 3.870750 3.406620 2.155497 1.085184 2.146971 40 H 3.405311 3.880892 3.402901 2.144991 1.087816 41 H 8.258110 9.067343 8.746333 7.520295 6.528240 42 H 11.914720 12.869471 12.615250 11.341773 10.250768 43 H 11.031669 12.098355 11.996163 10.787144 9.579772 44 H 7.190020 8.124887 7.938841 6.745029 5.589445 45 H 5.440558 6.353150 6.199210 5.056251 3.854123 46 H 6.620036 7.759271 7.990993 7.128227 5.870675 47 H 6.884440 8.176872 8.639514 7.909526 6.565892 48 H 7.929440 9.129939 9.352066 8.408325 7.089376 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826743 2.431095 1.387312 0.000000 30 C 2.445621 2.789800 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707910 5.661663 6.586255 7.454517 7.491867 33 H 3.095233 3.360147 3.792400 4.000203 3.770911 34 H 3.183965 3.594069 4.979968 5.863175 5.623999 35 H 2.794398 4.088971 5.057155 5.111039 4.146328 36 H 7.358804 8.333166 9.626789 10.086339 9.304897 37 H 8.414817 9.155171 10.528386 11.224617 10.638222 38 H 10.040413 10.625131 12.011194 12.835231 12.365330 39 H 7.785485 8.113427 9.395418 10.308778 10.060239 40 H 5.530214 6.064232 7.407280 8.214385 7.834647 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383620 2.166010 1.084211 44 H 2.638620 3.838848 4.739004 4.789323 3.889956 45 H 3.446249 4.504166 5.703093 6.082995 5.349127 46 H 3.232422 3.589387 4.670232 5.358561 5.126192 47 H 3.992146 4.742948 5.667105 5.977920 5.401285 48 H 2.642601 3.241534 3.977716 4.240217 3.795768 31 32 33 34 35 31 C 0.000000 32 H 6.681092 0.000000 33 H 3.311120 4.157445 0.000000 34 H 4.424463 4.349765 4.522487 0.000000 35 H 2.860349 7.038801 4.983533 3.571669 0.000000 36 H 7.950602 8.499133 8.852531 5.333275 5.239460 37 H 9.273725 8.122831 9.552910 5.688372 6.871784 38 H 11.017637 8.291658 10.657968 7.031274 8.908654 39 H 8.866274 4.199646 7.432618 4.935425 7.758232 40 H 6.567742 3.851336 5.725045 2.705614 5.289201 41 H 3.369173 5.181331 3.780113 3.150831 4.567510 42 H 3.389200 8.273630 4.763516 6.915752 6.122768 43 H 2.135244 8.335512 4.411660 6.545135 4.610936 44 H 2.694566 5.176717 2.736017 3.574358 2.686804 45 H 4.028341 4.595647 3.813781 2.560701 2.888832 46 H 4.143514 7.119860 6.059768 2.934133 3.055468 47 H 4.402534 8.357839 6.865458 4.128699 2.535042 48 H 2.985722 7.793852 5.712351 3.982320 2.460706 36 37 38 39 40 36 H 0.000000 37 H 2.336264 0.000000 38 H 4.737122 2.467264 0.000000 39 H 6.296744 4.957305 4.299910 0.000000 40 H 4.760494 4.306676 4.965923 2.472248 0.000000 41 H 8.200850 8.767881 10.089483 7.507511 5.613451 42 H 11.148900 12.303107 13.906527 11.307021 9.261532 43 H 9.836866 11.316967 13.110330 10.893194 8.643489 44 H 6.513058 7.644205 9.154147 6.882982 4.675752 45 H 5.094059 5.955303 7.384665 5.316457 3.015906 46 H 5.713324 6.725711 8.628565 7.606599 5.361463 47 H 5.206173 6.757055 8.965294 8.531956 6.175049 48 H 6.605408 8.000108 10.024379 8.837140 6.453523 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338531 5.777750 4.382347 0.000000 45 H 4.618481 7.135580 5.973136 1.771777 0.000000 46 H 3.466089 6.317779 5.956840 4.790983 4.451874 47 H 4.927724 6.900372 5.973853 5.025109 4.806656 48 H 3.648160 5.144168 4.468634 4.402044 4.699465 46 47 48 46 H 0.000000 47 H 1.774958 0.000000 48 H 1.771046 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363681 0.0799888 0.0657353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4098009978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4050159005 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.000015 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002799 -0.000007928 -0.000000754 2 9 -0.000005414 -0.000002649 0.000002436 3 9 -0.000002616 0.000008474 0.000000706 4 8 0.000000642 0.000002221 -0.000000405 5 7 -0.000004080 0.000002640 0.000001544 6 7 -0.000002870 0.000003391 0.000001066 7 7 -0.000005881 0.000006956 0.000002205 8 7 0.000002000 -0.000002680 -0.000000845 9 7 0.000006693 0.000001405 -0.000002778 10 6 -0.000003593 0.000006301 0.000001261 11 6 -0.000006006 0.000004720 0.000002295 12 6 -0.000003488 -0.000000139 0.000001550 13 6 -0.000001155 0.000000123 0.000000363 14 6 0.000000073 -0.000002782 0.000000104 15 6 0.000002213 -0.000002443 -0.000000803 16 6 0.000001827 -0.000004245 -0.000000501 17 6 0.000004008 -0.000007292 -0.000001422 18 6 0.000003724 -0.000004598 -0.000001292 19 6 0.000005943 0.000000485 -0.000002782 20 6 0.000004223 -0.000003139 -0.000001796 21 6 0.000006146 -0.000004586 -0.000002513 22 6 0.000006780 -0.000003433 -0.000002762 23 6 0.000005550 -0.000000825 -0.000002255 24 6 0.000003517 0.000000645 -0.000001584 25 6 0.000003023 -0.000000681 -0.000001113 26 6 -0.000002598 0.000001575 0.000001065 27 6 -0.000001980 0.000004450 0.000000651 28 6 -0.000003312 0.000005662 0.000001200 29 6 -0.000005332 0.000004263 0.000002056 30 6 -0.000006117 0.000001456 0.000002575 31 6 -0.000004706 0.000000124 0.000002095 32 1 -0.000003125 0.000007570 0.000000980 33 1 -0.000007239 0.000004365 0.000002984 34 1 0.000001562 0.000001460 -0.000000745 35 1 -0.000001396 -0.000004473 0.000000834 36 1 0.000005062 -0.000009210 -0.000001724 37 1 0.000007291 -0.000006671 -0.000002771 38 1 0.000008291 -0.000004530 -0.000003305 39 1 0.000002480 0.000002618 -0.000001218 40 1 0.000001387 0.000000468 -0.000000629 41 1 -0.000000399 0.000005669 -0.000000119 42 1 -0.000006397 0.000005373 0.000002462 43 1 -0.000007672 0.000000208 0.000003271 44 1 -0.000005228 -0.000001320 0.000002324 45 1 -0.000002598 -0.000001759 0.000001178 46 1 0.000003640 -0.000000800 -0.000001533 47 1 0.000003268 -0.000004613 -0.000001202 48 1 0.000001062 -0.000001824 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009210 RMS 0.000003672 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 0.000000036 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities 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 37 38 39 40 41 42 43 DE= -9.09D-12 DEPred=-4.84D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 3.75D-05 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 ITU= 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00105 0.00328 0.00386 0.00461 0.00758 Eigenvalues --- 0.00990 0.01079 0.01428 0.01541 0.01598 Eigenvalues --- 0.01873 0.01944 0.01996 0.02061 0.02105 Eigenvalues --- 0.02142 0.02160 0.02167 0.02177 0.02208 Eigenvalues --- 0.02213 0.02218 0.02228 0.02236 0.02249 Eigenvalues --- 0.02255 0.02269 0.02327 0.02397 0.02453 Eigenvalues --- 0.02602 0.03033 0.03384 0.04536 0.04717 Eigenvalues --- 0.04973 0.05347 0.05484 0.05547 0.05650 Eigenvalues --- 0.05718 0.05884 0.06332 0.07075 0.07295 Eigenvalues --- 0.08261 0.08531 0.09115 0.09739 0.12801 Eigenvalues --- 0.14609 0.15556 0.15798 0.15967 0.15984 Eigenvalues --- 0.15998 0.16008 0.16015 0.16017 0.16033 Eigenvalues --- 0.16060 0.16173 0.16356 0.17854 0.18283 Eigenvalues --- 0.18936 0.20235 0.20595 0.21491 0.21824 Eigenvalues --- 0.22481 0.22622 0.23184 0.23586 0.23760 Eigenvalues --- 0.24042 0.24362 0.24828 0.24995 0.25267 Eigenvalues --- 0.25610 0.25962 0.26276 0.26754 0.27381 Eigenvalues --- 0.28407 0.29232 0.30473 0.31751 0.32969 Eigenvalues --- 0.33641 0.34249 0.34479 0.34552 0.34596 Eigenvalues --- 0.34732 0.35040 0.35281 0.35402 0.35424 Eigenvalues --- 0.35492 0.35549 0.35578 0.35747 0.35908 Eigenvalues --- 0.36101 0.36242 0.37036 0.37393 0.39540 Eigenvalues --- 0.40649 0.41766 0.41939 0.43050 0.44281 Eigenvalues --- 0.45038 0.45422 0.45665 0.45884 0.46533 Eigenvalues --- 0.46820 0.47078 0.47301 0.47755 0.48141 Eigenvalues --- 0.48301 0.48776 0.49844 0.52194 0.52815 Eigenvalues --- 0.52959 0.54679 0.56468 0.57903 0.58750 Eigenvalues --- 0.62082 0.64445 1.23788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.38949888D-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= 1.05433237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31230 0.00000 0.00000 0.00000 0.00000 3.31230 R2 3.24378 -0.00000 0.00000 -0.00000 -0.00000 3.24378 R3 2.57151 -0.00000 0.00000 -0.00000 -0.00000 2.57151 R4 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R5 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 -0.00000 0.00000 -0.00000 -0.00000 1.83640 R7 2.57008 0.00000 0.00000 0.00000 0.00000 2.57008 R8 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55145 R9 2.72613 0.00000 0.00000 0.00000 0.00000 2.72613 R10 2.50661 0.00000 0.00000 0.00000 0.00000 2.50661 R11 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R12 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R13 2.46201 -0.00000 0.00000 -0.00000 -0.00000 2.46201 R14 2.60182 0.00000 0.00000 0.00000 0.00000 2.60182 R15 2.20836 0.00000 0.00000 0.00000 0.00000 2.20836 R16 2.04310 0.00000 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0.00000 0.00000 1.85459 A3 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A4 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A5 2.26965 0.00000 0.00000 0.00000 0.00000 2.26965 A6 1.77487 -0.00000 0.00000 0.00000 0.00000 1.77487 A7 1.77962 0.00000 0.00000 0.00000 0.00000 1.77962 A8 1.96655 0.00000 0.00000 0.00000 0.00000 1.96655 A9 2.02389 -0.00000 0.00000 -0.00000 -0.00000 2.02389 A10 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A11 2.14516 0.00000 0.00000 0.00000 0.00000 2.14516 A12 1.93439 0.00000 0.00000 -0.00000 -0.00000 1.93439 A13 2.13799 -0.00000 0.00000 0.00000 0.00000 2.13799 A14 2.21074 0.00000 0.00000 0.00000 0.00000 2.21074 A15 1.94024 0.00000 0.00000 0.00000 0.00000 1.94024 A16 1.90878 -0.00000 0.00000 0.00000 0.00000 1.90878 A17 1.85742 -0.00000 0.00000 -0.00000 -0.00000 1.85742 A18 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A19 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A20 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A21 1.92932 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00131 D121 3.13462 0.00000 0.00000 -0.00000 -0.00000 3.13462 D122 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00654 0.00000 0.00000 -0.00000 -0.00000 -0.00654 D124 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.741540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132247 7.206871 6.384654 2 9 0 -1.957457 11.068928 3.111683 3 9 0 2.023083 9.529287 -0.241392 4 8 0 0.866788 8.099840 4.170864 5 7 0 1.465914 10.549756 5.228741 6 7 0 2.296668 9.889682 6.079519 7 7 0 3.471240 11.315072 4.750759 8 7 0 -0.583144 7.483542 6.448948 9 7 0 3.964620 5.644023 12.276819 10 6 0 3.477352 10.395891 5.749082 11 6 0 2.188766 11.374250 4.440925 12 6 0 0.072730 10.182414 5.156563 13 6 0 -0.158844 9.058609 4.102895 14 6 0 -1.546158 8.380828 4.333136 15 6 0 -1.838969 7.354079 3.236926 16 6 0 -1.611758 7.733041 5.689284 17 6 0 -2.280494 6.641473 7.763545 18 6 0 -0.933224 6.875328 7.633501 19 6 0 3.132118 5.849935 11.482966 20 6 0 0.109679 6.589788 8.619129 21 6 0 -0.112960 5.698852 9.679254 22 6 0 0.872303 5.454184 10.619852 23 6 0 2.114459 6.099985 10.516772 24 6 0 2.345486 6.989656 9.456958 25 6 0 1.354861 7.230597 8.519052 26 6 0 -0.073731 9.674646 2.713576 27 6 0 0.941024 9.300101 1.831779 28 6 0 1.036605 9.907405 0.587964 29 6 0 0.152266 10.892303 0.172569 30 6 0 -0.863877 11.275272 1.041832 31 6 0 -0.957183 10.665530 2.281946 32 1 0 4.379644 10.089369 6.259798 33 1 0 1.736221 11.993385 3.676895 34 1 0 0.882466 7.782805 5.089341 35 1 0 -2.316543 9.160836 4.299279 36 1 0 -2.811111 6.209928 8.600381 37 1 0 -1.063239 5.177376 9.756630 38 1 0 0.696472 4.759749 11.434843 39 1 0 3.304204 7.492200 9.379929 40 1 0 1.535444 7.935596 7.710528 41 1 0 1.656251 8.544526 2.131510 42 1 0 0.262857 11.344415 -0.806305 43 1 0 -1.584248 12.039523 0.772575 44 1 0 -0.522177 11.064757 4.911029 45 1 0 -0.208048 9.841007 6.153185 46 1 0 -1.027917 6.622956 3.188200 47 1 0 -2.774736 6.823749 3.430648 48 1 0 -1.920813 7.839663 2.261395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196918 0.000000 3 F 8.710656 5.427550 0.000000 4 O 4.657311 4.232458 4.779993 0.000000 5 N 5.801215 4.058440 5.592329 2.734985 0.000000 6 N 6.063307 5.319421 6.337085 2.981787 1.360027 7 N 7.946885 5.676082 5.496158 4.178177 2.198979 8 N 2.564880 5.087343 7.465798 2.769800 3.884483 9 N 9.355513 12.186070 13.250300 9.018543 8.943442 10 C 7.366179 6.078322 6.225085 3.818071 2.083342 11 C 7.032660 4.364776 5.035418 3.541513 1.350170 12 C 4.542460 3.014813 5.776535 2.437056 1.442605 13 C 4.180488 2.873828 4.884176 1.405624 2.476063 14 C 2.846503 2.981106 5.914790 2.434665 3.818237 15 C 3.406234 3.718848 5.634330 2.957959 5.010183 16 C 1.752793 4.229855 7.184113 2.929732 4.197386 17 C 1.716537 6.430127 9.536208 4.993954 5.977916 18 C 2.550538 6.251573 8.820271 4.090150 5.004014 19 C 8.190014 11.100452 12.338077 7.978761 7.998743 20 C 3.985443 7.393761 9.529459 4.758207 5.386599 21 C 4.716418 8.681755 10.846849 6.088269 6.769873 22 C 6.086479 9.793135 11.657503 6.970579 7.441862 23 C 6.769603 9.803379 11.291880 6.769539 6.941495 24 C 6.284249 8.684370 10.030536 5.600165 5.596944 25 C 4.968939 7.412413 9.081623 4.461002 4.674965 26 C 5.377848 2.377169 3.626237 2.342707 3.076098 27 C 6.457695 3.628786 2.349769 2.630105 3.657390 28 C 7.633730 4.084446 1.343109 4.016627 4.704650 29 C 7.934761 3.622225 2.351411 4.928970 5.235254 30 C 7.088240 2.350059 3.609663 4.782197 4.846081 31 C 5.790116 1.360786 4.066973 3.671191 3.816857 32 H 8.046918 7.143459 6.937762 4.545550 3.124877 33 H 7.344702 3.849330 4.637568 4.019901 2.136669 34 H 4.257635 4.772305 5.724327 0.971781 2.831230 35 H 2.971892 2.275992 6.291725 3.357946 4.135212 36 H 2.450810 7.380001 10.609643 6.059648 6.963836 37 H 4.446331 8.925543 11.332473 6.592919 7.467319 38 H 6.793519 10.776087 12.682383 7.996913 8.522436 39 H 7.104997 8.931348 9.917702 5.783130 5.473603 40 H 4.906763 6.570198 8.124696 3.606009 3.605265 41 H 6.542803 4.515775 2.595184 2.231582 3.694593 42 H 8.964145 4.511797 2.590794 5.971951 6.204885 43 H 7.566126 2.559837 4.510239 5.751265 5.601813 44 H 4.885419 2.301672 5.948400 3.356755 2.078141 45 H 3.942485 3.717386 6.779803 2.848953 2.039380 46 H 3.871238 4.542748 5.432997 2.595520 5.079642 47 H 3.000125 4.334885 6.619886 3.928999 5.924473 48 H 4.343877 3.339533 4.967201 3.388877 5.255442 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770849 5.831166 0.000000 9 N 7.695078 9.436409 7.617748 0.000000 10 C 1.326443 1.357049 5.045712 8.088821 0.000000 11 C 2.213724 1.320697 5.182011 9.868657 2.080605 12 C 2.425580 3.605199 3.063386 9.297411 3.462384 13 C 3.259948 4.323063 2.857416 9.771151 4.209534 14 C 4.482611 5.827390 2.491822 10.047929 5.594732 15 C 5.622553 6.795549 3.451223 10.877757 6.620183 16 C 4.480979 6.288771 1.302837 8.880068 5.743987 17 C 5.859796 8.000116 2.306132 7.769556 7.162856 18 C 4.683310 6.886279 1.376825 6.860422 5.949670 19 C 6.798145 8.677865 6.466311 1.168616 7.325457 20 C 4.703386 6.970846 2.447139 5.397568 5.836506 21 C 6.027226 8.287248 3.720359 4.834978 7.099209 22 C 6.505158 8.691993 4.861385 3.513404 7.411555 23 C 5.838170 7.892079 5.073312 2.593986 6.560728 24 C 4.451924 6.490366 4.227165 3.519083 5.160610 25 C 3.729485 5.946598 2.846959 4.842404 4.711347 26 C 4.122451 4.405444 4.360440 11.135970 4.727017 27 C 4.497629 4.356897 5.190494 11.472049 4.793640 28 C 5.634292 5.023727 6.545978 12.781981 5.730009 29 C 6.363628 5.670463 7.180070 13.732857 6.511538 30 C 6.106324 5.705345 6.610062 13.462923 6.463574 31 C 5.060735 5.111543 5.256316 12.220359 5.635498 32 H 2.100278 2.145867 5.608509 7.492523 1.081164 33 H 3.242263 2.150252 5.779482 10.919655 3.142847 34 H 2.723848 4.392414 2.021411 8.107645 3.741245 35 H 4.998218 6.192173 3.230954 10.745331 6.098894 36 H 6.781205 8.963817 3.348820 7.729617 8.074463 37 H 6.856817 9.126421 4.060745 5.643446 7.994392 38 H 7.586589 9.764660 5.823711 3.488791 8.475096 39 H 4.201876 6.005953 4.868491 3.499125 4.652360 40 H 2.656710 4.891667 2.506861 5.657138 3.697476 41 H 4.219757 4.222626 4.978037 10.801332 4.453177 42 H 7.325790 6.416817 8.262006 14.743326 7.362457 43 H 6.917151 6.473696 7.347134 14.284257 7.286079 44 H 3.269870 4.004463 3.897950 10.186784 4.140766 45 H 2.506271 4.204382 2.405372 8.516145 3.748782 46 H 5.484896 6.685803 3.401604 10.415697 6.410196 47 H 6.491194 7.805569 3.787946 11.183265 7.564651 48 H 6.047131 6.881108 4.410417 11.822347 6.916535 11 12 13 14 15 11 C 0.000000 12 C 2.531840 0.000000 13 C 3.314775 1.557812 0.000000 14 C 4.787676 2.558230 1.561101 0.000000 15 C 5.816703 3.916513 2.545220 1.530238 0.000000 16 C 5.409323 3.020053 2.526799 1.504349 2.491846 17 C 7.308437 4.987212 4.872812 3.915649 4.603589 18 C 6.338742 4.252527 4.222743 3.678944 4.514360 19 C 8.999906 8.255519 8.694335 8.911327 9.745323 20 C 6.683641 4.989758 5.153984 4.931466 5.774901 21 C 8.059043 6.371149 6.510442 6.150449 6.871861 22 C 8.657909 7.269319 7.518369 7.344181 8.091241 23 C 8.046074 7.040364 7.420188 7.539212 8.378455 24 C 6.664068 5.818291 6.262445 6.582841 7.505415 25 C 5.873361 4.654397 5.013519 5.221190 6.173868 26 C 3.315310 2.499493 1.522155 2.542633 2.962261 27 C 3.559016 3.547759 2.534955 3.645260 3.672847 28 C 4.280703 4.677262 3.808450 4.798689 4.669625 29 C 4.753784 5.034924 4.348182 5.148055 5.086682 30 C 4.569711 4.359195 3.844577 4.435763 4.598369 31 C 3.880782 3.091528 2.556442 3.126361 3.557421 32 H 3.123966 4.446942 5.129578 6.461135 7.435772 33 H 1.082529 2.869884 3.519327 4.924960 5.873561 34 H 3.876253 2.533439 1.919656 2.612985 3.319857 35 H 5.021660 2.736272 2.169028 1.096838 2.149661 36 H 8.304821 5.996421 5.947847 4.951999 5.569631 37 H 8.788259 6.892129 6.917124 6.317404 6.917104 38 H 9.741326 8.319324 8.542202 8.281053 8.964644 39 H 6.380304 5.959572 6.503340 7.055905 8.012977 40 H 4.789726 3.702764 4.140868 4.593613 5.633644 41 H 3.691112 3.786972 2.728592 3.889650 3.854306 42 H 5.589583 6.078008 5.431665 6.202357 6.057076 43 H 5.304245 5.041208 4.691339 5.105399 5.300123 44 H 2.768753 1.092123 2.193108 2.930184 4.278516 45 H 3.320750 1.090253 2.195053 2.689840 4.165247 46 H 5.872917 4.213741 2.743056 2.160918 1.093032 47 H 6.809117 4.729427 3.505625 2.179079 1.092904 48 H 5.842285 4.224298 2.825152 2.173784 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230709 1.373586 0.000000 19 C 7.721217 6.614907 5.691820 0.000000 20 C 3.585298 2.539217 1.463093 4.228957 0.000000 21 C 4.722730 3.042479 2.498406 3.715741 1.402569 22 C 5.972792 4.416817 3.768006 2.451193 2.423651 23 C 6.313177 5.214315 4.266472 1.425372 2.803587 24 C 5.514324 4.938478 3.753399 2.454071 2.420885 25 C 4.130480 3.759476 2.479061 3.721513 1.403969 26 C 3.871717 6.290638 5.725432 10.089999 6.665249 27 C 4.883924 7.254814 6.561426 10.480933 7.355614 28 C 6.145335 8.553269 7.919173 11.813352 8.738729 29 C 6.597488 9.033869 8.542826 12.736957 9.479336 30 C 5.891140 8.286152 7.925555 12.426565 8.961975 31 C 4.542897 6.927634 6.557846 11.161142 7.609846 32 H 6.463332 7.648966 6.359535 6.841828 6.003841 33 H 5.780069 7.840770 6.998227 10.031214 7.501345 34 H 2.565844 4.296315 3.254688 7.048075 3.805245 35 H 2.113631 4.283647 4.272488 9.604964 5.581930 36 H 3.497544 1.080778 2.214515 6.615199 2.945447 37 H 4.834832 2.756388 2.721694 4.586239 2.159758 38 H 6.868758 5.087400 4.645619 2.668931 3.409049 39 H 6.151874 5.875822 4.624536 2.673838 3.405606 40 H 3.745843 4.029758 2.687828 4.596807 2.160916 41 H 4.898586 7.130175 6.305831 9.843207 6.949970 42 H 7.664781 10.100922 9.624639 13.764016 10.557876 43 H 6.536097 8.859874 8.611913 13.238866 9.702444 44 H 3.590710 5.549231 5.013196 9.150879 5.845904 45 H 2.574709 4.138274 3.393003 7.449290 4.092952 46 H 2.797960 4.743741 4.453466 9.311638 5.548893 47 H 2.698289 4.364802 4.588878 10.033895 5.940953 48 H 3.443444 5.642578 5.546603 10.701799 6.790130 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413243 1.403793 0.000000 24 C 2.785597 2.424926 1.402888 0.000000 25 C 2.418018 2.793182 2.417884 1.385301 0.000000 26 C 8.020545 9.012019 8.857554 7.650816 6.458932 27 C 8.698434 9.593020 9.329888 8.090366 7.012398 28 C 10.083897 10.977110 10.688286 9.427909 8.376678 29 C 10.836020 11.799886 11.568019 10.307315 9.193372 30 C 10.308511 11.341863 11.199490 9.974009 8.785841 31 C 8.949903 10.001291 9.904118 8.712087 7.486374 32 H 7.152120 7.266117 6.258441 4.895697 4.735623 33 H 8.892071 9.576647 9.036546 7.669266 6.802652 34 H 5.138194 6.000761 5.814353 4.673926 3.505853 35 H 6.766479 7.991098 8.225559 7.283556 5.917053 36 H 2.950454 4.268132 5.286386 5.285091 4.289953 37 H 1.086717 2.137311 3.395112 3.872153 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878196 39 H 3.870750 3.406620 2.155497 1.085184 2.146971 40 H 3.405311 3.880892 3.402900 2.144991 1.087816 41 H 8.258112 9.067345 8.746334 7.520296 6.528241 42 H 11.914721 12.869472 12.615251 11.341773 10.250768 43 H 11.031669 12.098355 11.996163 10.787144 9.579772 44 H 7.190018 8.124885 7.938839 6.745028 5.589444 45 H 5.440556 6.353148 6.199208 5.056249 3.854121 46 H 6.620038 7.759273 7.990995 7.128229 5.870676 47 H 6.884440 8.176873 8.639515 7.909526 6.565893 48 H 7.929441 9.129940 9.352067 8.408326 7.089377 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826743 2.431095 1.387312 0.000000 30 C 2.445621 2.789800 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707910 5.661661 6.586252 7.454514 7.491865 33 H 3.095232 3.360144 3.792396 4.000199 3.770908 34 H 3.183965 3.594069 4.979968 5.863174 5.623999 35 H 2.794398 4.088972 5.057156 5.111040 4.146328 36 H 7.358804 8.333167 9.626790 10.086340 9.304896 37 H 8.414818 9.155173 10.528388 11.224618 10.638223 38 H 10.040414 10.625132 12.011196 12.835232 12.365330 39 H 7.785486 8.113428 9.395418 10.308778 10.060239 40 H 5.530215 6.064232 7.407280 8.214385 7.834647 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383620 2.166010 1.084211 44 H 2.638620 3.838848 4.739004 4.789323 3.889957 45 H 3.446249 4.504165 5.703092 6.082994 5.349127 46 H 3.232422 3.589389 4.670233 5.358561 5.126192 47 H 3.992147 4.742950 5.667108 5.977922 5.401286 48 H 2.642601 3.241537 3.977719 4.240219 3.795768 31 32 33 34 35 31 C 0.000000 32 H 6.681092 0.000000 33 H 3.311118 4.157445 0.000000 34 H 4.424464 4.349766 4.522487 0.000000 35 H 2.860349 7.038802 4.983532 3.571670 0.000000 36 H 7.950601 8.499138 8.852532 5.333278 5.239460 37 H 9.273725 8.122837 9.552912 5.688375 6.871783 38 H 11.017638 8.291664 10.657970 7.031277 8.908653 39 H 8.866274 4.199653 7.432620 4.935425 7.758232 40 H 6.567742 3.851342 5.725047 2.705615 5.289201 41 H 3.369173 5.181329 3.780111 3.150830 4.567511 42 H 3.389200 8.273626 4.763511 6.915752 6.122770 43 H 2.135244 8.335510 4.411657 6.545135 4.610937 44 H 2.694567 5.176717 2.736018 3.574357 2.686803 45 H 4.028341 4.595647 3.813781 2.560700 2.888833 46 H 4.143513 7.119863 6.059768 2.934135 3.055468 47 H 4.402534 8.357842 6.865458 4.128701 2.535042 48 H 2.985721 7.793854 5.712350 3.982321 2.460705 36 37 38 39 40 36 H 0.000000 37 H 2.336264 0.000000 38 H 4.737122 2.467264 0.000000 39 H 6.296744 4.957305 4.299910 0.000000 40 H 4.760494 4.306676 4.965923 2.472248 0.000000 41 H 8.200852 8.767883 10.089485 7.507511 5.613452 42 H 11.148900 12.303109 13.906529 11.307021 9.261532 43 H 9.836866 11.316967 13.110330 10.893194 8.643489 44 H 6.513056 7.644204 9.154145 6.882981 4.675751 45 H 5.094059 5.955302 7.384663 5.316455 3.015904 46 H 5.713325 6.725714 8.628568 7.606601 5.361465 47 H 5.206173 6.757056 8.965295 8.531957 6.175049 48 H 6.605408 8.000109 10.024380 8.837141 6.453524 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338530 5.777750 4.382348 0.000000 45 H 4.618479 7.135579 5.973137 1.771777 0.000000 46 H 3.466091 6.317780 5.956840 4.790983 4.451874 47 H 4.927726 6.900375 5.973853 5.025108 4.806657 48 H 3.648163 5.144170 4.468633 4.402043 4.699466 46 47 48 46 H 0.000000 47 H 1.774958 0.000000 48 H 1.771046 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363681 0.0799888 0.0657353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4096664172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4048813204 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= 0.000003 -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. SCF Done: E(RM06L) = -1795.27607291 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002804 -0.000007914 -0.000000793 2 9 -0.000005460 -0.000002628 0.000002475 3 9 -0.000002631 0.000008465 0.000000718 4 8 0.000000680 0.000002203 -0.000000388 5 7 -0.000004103 0.000002404 0.000001799 6 7 -0.000002754 0.000003500 0.000000943 7 7 -0.000005571 0.000007048 0.000002192 8 7 0.000002226 -0.000002758 -0.000000881 9 7 0.000006513 0.000001446 -0.000002942 10 6 -0.000003888 0.000006151 0.000001357 11 6 -0.000006105 0.000004690 0.000002255 12 6 -0.000003446 -0.000000207 0.000001526 13 6 -0.000001146 0.000000150 0.000000529 14 6 0.000000157 -0.000002860 0.000000062 15 6 0.000002181 -0.000002495 -0.000000824 16 6 0.000001656 -0.000004157 -0.000000462 17 6 0.000003993 -0.000007378 -0.000001426 18 6 0.000003615 -0.000004459 -0.000001329 19 6 0.000005992 0.000000478 -0.000002742 20 6 0.000004185 -0.000003278 -0.000001680 21 6 0.000006252 -0.000004667 -0.000002336 22 6 0.000006942 -0.000003343 -0.000002800 23 6 0.000005434 -0.000000896 -0.000002216 24 6 0.000003567 0.000000522 -0.000001410 25 6 0.000003100 -0.000000560 -0.000001215 26 6 -0.000002674 0.000001564 0.000001152 27 6 -0.000001905 0.000004414 0.000000573 28 6 -0.000003337 0.000005769 0.000001096 29 6 -0.000005387 0.000004276 0.000002129 30 6 -0.000006032 0.000001414 0.000002490 31 6 -0.000004721 0.000000210 0.000001979 32 1 -0.000003124 0.000007585 0.000000960 33 1 -0.000007301 0.000004493 0.000002842 34 1 0.000001490 0.000001476 -0.000000745 35 1 -0.000001427 -0.000004414 0.000000824 36 1 0.000005059 -0.000009211 -0.000001719 37 1 0.000007285 -0.000006635 -0.000002807 38 1 0.000008291 -0.000004464 -0.000003404 39 1 0.000002461 0.000002629 -0.000001231 40 1 0.000001404 0.000000489 -0.000000641 41 1 -0.000000354 0.000005607 -0.000000097 42 1 -0.000006404 0.000005348 0.000002508 43 1 -0.000007656 0.000000183 0.000003290 44 1 -0.000005253 -0.000001273 0.000002305 45 1 -0.000002617 -0.000001734 0.000001179 46 1 0.000003661 -0.000000793 -0.000001531 47 1 0.000003275 -0.000004587 -0.000001190 48 1 0.000001071 -0.000001804 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009211 RMS 0.000003672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000032 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities 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 37 38 39 40 41 42 44 Trust test= 0.00D+00 RLast= 9.69D-06 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 ITU= 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00112 0.00304 0.00380 0.00457 0.00749 Eigenvalues --- 0.00962 0.01076 0.01382 0.01543 0.01599 Eigenvalues --- 0.01875 0.01970 0.01996 0.02062 0.02098 Eigenvalues --- 0.02145 0.02157 0.02169 0.02179 0.02199 Eigenvalues --- 0.02209 0.02214 0.02231 0.02237 0.02250 Eigenvalues --- 0.02256 0.02276 0.02322 0.02396 0.02453 Eigenvalues --- 0.02613 0.03014 0.03419 0.04531 0.04723 Eigenvalues --- 0.04962 0.05348 0.05518 0.05550 0.05680 Eigenvalues --- 0.05804 0.05871 0.06341 0.07070 0.07294 Eigenvalues --- 0.08315 0.08541 0.09130 0.09688 0.12811 Eigenvalues --- 0.14586 0.15507 0.15788 0.15836 0.15984 Eigenvalues --- 0.15996 0.16000 0.16009 0.16016 0.16023 Eigenvalues --- 0.16073 0.16134 0.16340 0.17669 0.18388 Eigenvalues --- 0.18929 0.20155 0.20677 0.21469 0.21930 Eigenvalues --- 0.22467 0.22627 0.23228 0.23593 0.23797 Eigenvalues --- 0.24051 0.24337 0.24831 0.25005 0.25278 Eigenvalues --- 0.25612 0.25781 0.26265 0.26706 0.27413 Eigenvalues --- 0.28392 0.29404 0.30564 0.31917 0.32917 Eigenvalues --- 0.33717 0.34154 0.34491 0.34550 0.34594 Eigenvalues --- 0.34770 0.35027 0.35283 0.35386 0.35423 Eigenvalues --- 0.35476 0.35504 0.35557 0.35711 0.35890 Eigenvalues --- 0.36095 0.36197 0.37079 0.37443 0.39562 Eigenvalues --- 0.40761 0.41895 0.41957 0.43598 0.44185 Eigenvalues --- 0.45115 0.45434 0.45591 0.46037 0.46498 Eigenvalues --- 0.46811 0.47047 0.47123 0.47712 0.48024 Eigenvalues --- 0.48247 0.48805 0.49845 0.52026 0.52468 Eigenvalues --- 0.52887 0.54748 0.56220 0.57252 0.57988 Eigenvalues --- 0.62386 0.64729 1.23507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.14282787D-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= 1.11707390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31230 -0.00000 0.00000 0.00000 0.00000 3.31230 R2 3.24378 -0.00000 0.00000 -0.00000 -0.00000 3.24378 R3 2.57151 0.00000 0.00000 0.00000 0.00000 2.57151 R4 2.53811 -0.00000 0.00000 0.00000 0.00000 2.53811 R5 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R6 1.83640 -0.00000 0.00000 -0.00000 -0.00000 1.83640 R7 2.57008 -0.00000 0.00000 -0.00000 -0.00000 2.57008 R8 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R9 2.72613 -0.00000 0.00000 -0.00000 -0.00000 2.72613 R10 2.50661 -0.00000 0.00000 -0.00000 -0.00000 2.50661 R11 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R12 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R13 2.46201 -0.00000 0.00000 -0.00000 -0.00000 2.46201 R14 2.60182 0.00000 0.00000 0.00000 0.00000 2.60182 R15 2.20836 -0.00000 0.00000 -0.00000 -0.00000 2.20836 R16 2.04310 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R35 2.61530 -0.00000 0.00000 -0.00000 -0.00000 2.61530 R36 2.05360 -0.00000 0.00000 -0.00000 -0.00000 2.05360 R37 2.65278 -0.00000 0.00000 -0.00000 -0.00000 2.65278 R38 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R39 2.65107 -0.00000 0.00000 -0.00000 -0.00000 2.65107 R40 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R41 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R42 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R43 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R44 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R45 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R46 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 R47 2.62164 -0.00000 0.00000 -0.00000 -0.00000 2.62164 R48 2.62857 -0.00000 0.00000 -0.00000 -0.00000 2.62857 R49 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R50 2.61737 0.00000 0.00000 -0.00000 -0.00000 2.61737 R51 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 A1 1.55792 0.00000 0.00000 -0.00000 -0.00000 1.55792 A2 1.85459 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02954 D103 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D104 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D105 -0.03727 -0.00000 0.00000 -0.00000 -0.00000 -0.03727 D106 3.09601 0.00000 0.00000 0.00000 0.00000 3.09601 D107 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D108 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D111 0.01301 0.00000 0.00000 0.00000 0.00000 0.01301 D112 -3.12587 -0.00000 0.00000 -0.00000 -0.00000 -3.12587 D113 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D114 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D115 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D116 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D120 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D121 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D122 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D123 -0.00654 0.00000 0.00000 0.00000 0.00000 -0.00654 D124 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.807569D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132247 7.206871 6.384654 2 9 0 -1.957457 11.068927 3.111682 3 9 0 2.023083 9.529286 -0.241392 4 8 0 0.866788 8.099841 4.170864 5 7 0 1.465913 10.549756 5.228742 6 7 0 2.296665 9.889680 6.079520 7 7 0 3.471241 11.315069 4.750762 8 7 0 -0.583144 7.483544 6.448948 9 7 0 3.964621 5.644023 12.276818 10 6 0 3.477351 10.395887 5.749085 11 6 0 2.188767 11.374248 4.440926 12 6 0 0.072730 10.182415 5.156562 13 6 0 -0.158845 9.058609 4.102895 14 6 0 -1.546158 8.380829 4.333136 15 6 0 -1.838970 7.354080 3.236926 16 6 0 -1.611758 7.733042 5.689284 17 6 0 -2.280494 6.641473 7.763545 18 6 0 -0.933223 6.875329 7.633501 19 6 0 3.132118 5.849935 11.482965 20 6 0 0.109680 6.589789 8.619129 21 6 0 -0.112959 5.698851 9.679253 22 6 0 0.872305 5.454183 10.619850 23 6 0 2.114460 6.099985 10.516772 24 6 0 2.345486 6.989658 9.456959 25 6 0 1.354861 7.230599 8.519053 26 6 0 -0.073731 9.674646 2.713575 27 6 0 0.941024 9.300101 1.831778 28 6 0 1.036605 9.907404 0.587964 29 6 0 0.152265 10.892302 0.172568 30 6 0 -0.863877 11.275271 1.041831 31 6 0 -0.957184 10.665530 2.281945 32 1 0 4.379642 10.089364 6.259801 33 1 0 1.736224 11.993384 3.676896 34 1 0 0.882466 7.782807 5.089342 35 1 0 -2.316544 9.160837 4.299279 36 1 0 -2.811110 6.209927 8.600381 37 1 0 -1.063237 5.177374 9.756627 38 1 0 0.696474 4.759747 11.434840 39 1 0 3.304203 7.492203 9.379931 40 1 0 1.535443 7.935600 7.710531 41 1 0 1.656251 8.544527 2.131510 42 1 0 0.262856 11.344414 -0.806306 43 1 0 -1.584249 12.039522 0.772573 44 1 0 -0.522176 11.064759 4.911027 45 1 0 -0.208051 9.841009 6.153184 46 1 0 -1.027918 6.622957 3.188199 47 1 0 -2.774736 6.823749 3.430649 48 1 0 -1.920815 7.839664 2.261395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196918 0.000000 3 F 8.710656 5.427550 0.000000 4 O 4.657311 4.232458 4.779993 0.000000 5 N 5.801214 4.058442 5.592331 2.734984 0.000000 6 N 6.063305 5.319422 6.337087 2.981785 1.360027 7 N 7.946883 5.676085 5.496160 4.178175 2.198979 8 N 2.564880 5.087343 7.465797 2.769800 3.884481 9 N 9.355513 12.186071 13.250299 9.018543 8.943441 10 C 7.366176 6.078324 6.225087 3.818069 2.083342 11 C 7.032659 4.364778 5.035419 3.541511 1.350170 12 C 4.542460 3.014813 5.776536 2.437056 1.442605 13 C 4.180488 2.873828 4.884176 1.405624 2.476063 14 C 2.846503 2.981106 5.914791 2.434665 3.818236 15 C 3.406234 3.718847 5.634330 2.957959 5.010182 16 C 1.752793 4.229855 7.184113 2.929732 4.197384 17 C 1.716537 6.430127 9.536207 4.993954 5.977915 18 C 2.550538 6.251574 8.820271 4.090150 5.004012 19 C 8.190013 11.100453 12.338077 7.978761 7.998741 20 C 3.985443 7.393762 9.529459 4.758207 5.386597 21 C 4.716418 8.681756 10.846848 6.088268 6.769871 22 C 6.086480 9.793136 11.657502 6.970578 7.441860 23 C 6.769603 9.803380 11.291880 6.769539 6.941493 24 C 6.284249 8.684371 10.030537 5.600165 5.596942 25 C 4.968939 7.412414 9.081623 4.461003 4.674963 26 C 5.377848 2.377169 3.626237 2.342707 3.076099 27 C 6.457695 3.628787 2.349769 2.630106 3.657391 28 C 7.633730 4.084446 1.343109 4.016627 4.704651 29 C 7.934761 3.622225 2.351411 4.928970 5.235256 30 C 7.088240 2.350059 3.609663 4.782197 4.846083 31 C 5.790116 1.360786 4.066973 3.671191 3.816859 32 H 8.046914 7.143461 6.937764 4.545548 3.124877 33 H 7.344703 3.849333 4.637569 4.019900 2.136670 34 H 4.257635 4.772305 5.724327 0.971781 2.831228 35 H 2.971892 2.275992 6.291726 3.357946 4.135212 36 H 2.450810 7.380002 10.609643 6.059647 6.963834 37 H 4.446331 8.925544 11.332471 6.592918 7.467318 38 H 6.793519 10.776088 12.682381 7.996911 8.522435 39 H 7.104998 8.931348 9.917703 5.783131 5.473601 40 H 4.906763 6.570199 8.124697 3.606011 3.605263 41 H 6.542803 4.515775 2.595185 2.231583 3.694593 42 H 8.964145 4.511797 2.590794 5.971951 6.204887 43 H 7.566126 2.559837 4.510238 5.751265 5.601815 44 H 4.885422 2.301672 5.948399 3.356755 2.078141 45 H 3.942485 3.717384 6.779804 2.848954 2.039380 46 H 3.871238 4.542747 5.432996 2.595520 5.079641 47 H 3.000124 4.334885 6.619886 3.928998 5.924473 48 H 4.343876 3.339532 4.967202 3.388878 5.255442 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770845 5.831163 0.000000 9 N 7.695075 9.436403 7.617747 0.000000 10 C 1.326443 1.357049 5.045708 8.088816 0.000000 11 C 2.213724 1.320697 5.182009 9.868654 2.080605 12 C 2.425580 3.605199 3.063386 9.297412 3.462383 13 C 3.259948 4.323062 2.857416 9.771151 4.209534 14 C 4.482609 5.827390 2.491822 10.047929 5.594731 15 C 5.622552 6.795548 3.451223 10.877757 6.620181 16 C 4.480976 6.288769 1.302837 8.880068 5.743984 17 C 5.859793 8.000113 2.306132 7.769556 7.162852 18 C 4.683306 6.886275 1.376825 6.860422 5.949665 19 C 6.798142 8.677860 6.466311 1.168616 7.325452 20 C 4.703382 6.970841 2.447139 5.397568 5.836501 21 C 6.027222 8.287244 3.720359 4.834978 7.099203 22 C 6.505155 8.691988 4.861385 3.513403 7.411549 23 C 5.838167 7.892074 5.073312 2.593986 6.560723 24 C 4.451921 6.490362 4.227165 3.519082 5.160605 25 C 3.729481 5.946594 2.846959 4.842404 4.711341 26 C 4.122452 4.405445 4.360440 11.135970 4.727017 27 C 4.497630 4.356898 5.190493 11.472049 4.793641 28 C 5.634293 5.023730 6.545978 12.781980 5.730011 29 C 6.363630 5.670466 7.180070 13.732857 6.511541 30 C 6.106325 5.705349 6.610062 13.462923 6.463577 31 C 5.060736 5.111546 5.256315 12.220359 5.635500 32 H 2.100278 2.145867 5.608504 7.492516 1.081164 33 H 3.242263 2.150253 5.779481 10.919652 3.142847 34 H 2.723845 4.392410 2.021410 8.107644 3.741240 35 H 4.998217 6.192173 3.230954 10.745331 6.098894 36 H 6.781201 8.963815 3.348820 7.729616 8.074459 37 H 6.856814 9.126417 4.060745 5.643446 7.994386 38 H 7.586585 9.764655 5.823711 3.488790 8.475091 39 H 4.201874 6.005948 4.868491 3.499125 4.652355 40 H 2.656706 4.891662 2.506862 5.657138 3.697471 41 H 4.219757 4.222626 4.978036 10.801332 4.453177 42 H 7.325792 6.416821 8.262006 14.743326 7.362461 43 H 6.917153 6.473700 7.347134 14.284258 7.286082 44 H 3.269871 4.004463 3.897951 10.186786 4.140766 45 H 2.506272 4.204382 2.405372 8.516148 3.748782 46 H 5.484895 6.685801 3.401605 10.415697 6.410194 47 H 6.491192 7.805568 3.787946 11.183264 7.564649 48 H 6.047131 6.881109 4.410418 11.822347 6.916535 11 12 13 14 15 11 C 0.000000 12 C 2.531840 0.000000 13 C 3.314774 1.557812 0.000000 14 C 4.787676 2.558230 1.561101 0.000000 15 C 5.816703 3.916513 2.545220 1.530238 0.000000 16 C 5.409322 3.020053 2.526799 1.504349 2.491846 17 C 7.308436 4.987212 4.872812 3.915649 4.603588 18 C 6.338740 4.252527 4.222743 3.678944 4.514360 19 C 8.999903 8.255520 8.694335 8.911327 9.745323 20 C 6.683639 4.989759 5.153984 4.931466 5.774901 21 C 8.059040 6.371150 6.510441 6.150449 6.871860 22 C 8.657906 7.269320 7.518369 7.344181 8.091241 23 C 8.046072 7.040365 7.420188 7.539212 8.378455 24 C 6.664065 5.818292 6.262446 6.582842 7.505416 25 C 5.873358 4.654398 5.013519 5.221191 6.173869 26 C 3.315311 2.499493 1.522154 2.542633 2.962261 27 C 3.559017 3.547759 2.534955 3.645261 3.672847 28 C 4.280704 4.677262 3.808451 4.798689 4.669625 29 C 4.753787 5.034924 4.348182 5.148055 5.086681 30 C 4.569714 4.359195 3.844577 4.435763 4.598369 31 C 3.880784 3.091528 2.556442 3.126361 3.557421 32 H 3.123966 4.446941 5.129577 6.461133 7.435771 33 H 1.082529 2.869884 3.519327 4.924961 5.873562 34 H 3.876250 2.533438 1.919656 2.612985 3.319859 35 H 5.021661 2.736272 2.169028 1.096838 2.149661 36 H 8.304820 5.996422 5.947847 4.951999 5.569631 37 H 8.788257 6.892130 6.917124 6.317404 6.917103 38 H 9.741324 8.319324 8.542202 8.281052 8.964643 39 H 6.380301 5.959573 6.503341 7.055905 8.012978 40 H 4.789723 3.702764 4.140869 4.593614 5.633646 41 H 3.691111 3.786972 2.728592 3.889650 3.854307 42 H 5.589586 6.078008 5.431665 6.202357 6.057076 43 H 5.304249 5.041208 4.691339 5.105399 5.300122 44 H 2.768752 1.092123 2.193108 2.930184 4.278517 45 H 3.320750 1.090253 2.195053 2.689839 4.165247 46 H 5.872916 4.213741 2.743056 2.160918 1.093032 47 H 6.809117 4.729427 3.505625 2.179079 1.092904 48 H 5.842286 4.224298 2.825153 2.173784 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230709 1.373586 0.000000 19 C 7.721217 6.614906 5.691819 0.000000 20 C 3.585299 2.539217 1.463093 4.228957 0.000000 21 C 4.722730 3.042479 2.498406 3.715741 1.402569 22 C 5.972792 4.416817 3.768006 2.451193 2.423651 23 C 6.313178 5.214315 4.266472 1.425371 2.803587 24 C 5.514324 4.938478 3.753399 2.454070 2.420885 25 C 4.130480 3.759476 2.479062 3.721512 1.403969 26 C 3.871717 6.290638 5.725432 10.089999 6.665249 27 C 4.883924 7.254814 6.561426 10.480932 7.355613 28 C 6.145335 8.553269 7.919173 11.813352 8.738729 29 C 6.597488 9.033869 8.542826 12.736956 9.479336 30 C 5.891140 8.286153 7.925555 12.426566 8.961975 31 C 4.542897 6.927634 6.557846 11.161143 7.609846 32 H 6.463328 7.648961 6.359529 6.841821 6.003835 33 H 5.780069 7.840770 6.998226 10.031211 7.501343 34 H 2.565844 4.296314 3.254687 7.048074 3.805245 35 H 2.113631 4.283647 4.272489 9.604964 5.581931 36 H 3.497544 1.080778 2.214515 6.615198 2.945447 37 H 4.834832 2.756389 2.721694 4.586239 2.159758 38 H 6.868758 5.087400 4.645619 2.668931 3.409048 39 H 6.151874 5.875822 4.624536 2.673838 3.405606 40 H 3.745843 4.029758 2.687828 4.596806 2.160916 41 H 4.898586 7.130174 6.305831 9.843206 6.949970 42 H 7.664781 10.100922 9.624638 13.764016 10.557876 43 H 6.536098 8.859874 8.611914 13.238867 9.702444 44 H 3.590712 5.549234 5.013198 9.150881 5.845906 45 H 2.574709 4.138274 3.393004 7.449293 4.092954 46 H 2.797960 4.743741 4.453467 9.311638 5.548894 47 H 2.698289 4.364801 4.588877 10.033895 5.940953 48 H 3.443444 5.642578 5.546603 10.701799 6.790131 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413243 1.403793 0.000000 24 C 2.785596 2.424925 1.402888 0.000000 25 C 2.418018 2.793182 2.417883 1.385301 0.000000 26 C 8.020545 9.012018 8.857554 7.650816 6.458932 27 C 8.698433 9.593019 9.329888 8.090367 7.012399 28 C 10.083896 10.977109 10.688285 9.427910 8.376679 29 C 10.836020 11.799885 11.568019 10.307315 9.193373 30 C 10.308511 11.341863 11.199490 9.974010 8.785842 31 C 8.949903 10.001291 9.904118 8.712088 7.486375 32 H 7.152113 7.266109 6.258434 4.895690 4.735616 33 H 8.892070 9.576645 9.036544 7.669263 6.802650 34 H 5.138193 6.000760 5.814353 4.673927 3.505854 35 H 6.766480 7.991099 8.225559 7.283557 5.917053 36 H 2.950454 4.268132 5.286386 5.285091 4.289953 37 H 1.086717 2.137311 3.395112 3.872153 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878195 39 H 3.870750 3.406619 2.155497 1.085184 2.146971 40 H 3.405311 3.880892 3.402900 2.144991 1.087816 41 H 8.258111 9.067343 8.746334 7.520296 6.528242 42 H 11.914720 12.869471 12.615251 11.341774 10.250769 43 H 11.031670 12.098356 11.996164 10.787145 9.579773 44 H 7.190021 8.124888 7.938841 6.745030 5.589445 45 H 5.440558 6.353150 6.199211 5.056251 3.854123 46 H 6.620038 7.759273 7.990996 7.128230 5.870678 47 H 6.884439 8.176872 8.639515 7.909527 6.565893 48 H 7.929441 9.129940 9.352068 8.408327 7.089379 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826743 2.431095 1.387312 0.000000 30 C 2.445621 2.789800 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707911 5.661662 6.586254 7.454517 7.491868 33 H 3.095233 3.360145 3.792397 4.000202 3.770912 34 H 3.183965 3.594068 4.979968 5.863174 5.623999 35 H 2.794399 4.088973 5.057157 5.111040 4.146329 36 H 7.358804 8.333166 9.626790 10.086340 9.304897 37 H 8.414818 9.155172 10.528386 11.224617 10.638222 38 H 10.040414 10.625131 12.011194 12.835231 12.365330 39 H 7.785487 8.113429 9.395419 10.308779 10.060240 40 H 5.530216 6.064233 7.407281 8.214386 7.834647 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383620 2.166010 1.084211 44 H 2.638619 3.838847 4.739003 4.789322 3.889956 45 H 3.446248 4.504165 5.703092 6.082994 5.349126 46 H 3.232421 3.589388 4.670232 5.358560 5.126191 47 H 3.992147 4.742951 5.667108 5.977922 5.401286 48 H 2.642602 3.241538 3.977720 4.240219 3.795768 31 32 33 34 35 31 C 0.000000 32 H 6.681094 0.000000 33 H 3.311121 4.157446 0.000000 34 H 4.424464 4.349761 4.522485 0.000000 35 H 2.860349 7.038801 4.983534 3.571670 0.000000 36 H 7.950602 8.499133 8.852532 5.333278 5.239460 37 H 9.273725 8.122830 9.552911 5.688374 6.871783 38 H 11.017638 8.291657 10.657968 7.031275 8.908653 39 H 8.866275 4.199646 7.432618 4.935425 7.758232 40 H 6.567743 3.851335 5.725045 2.705616 5.289201 41 H 3.369173 5.181329 3.780110 3.150830 4.567512 42 H 3.389200 8.273629 4.763514 6.915752 6.122770 43 H 2.135244 8.335513 4.411661 6.545135 4.610937 44 H 2.694566 5.176718 2.736018 3.574357 2.686804 45 H 4.028340 4.595647 3.813781 2.560700 2.888831 46 H 4.143512 7.119861 6.059768 2.934137 3.055468 47 H 4.402534 8.357839 6.865459 4.128702 2.535042 48 H 2.985721 7.793854 5.712352 3.982323 2.460705 36 37 38 39 40 36 H 0.000000 37 H 2.336264 0.000000 38 H 4.737122 2.467264 0.000000 39 H 6.296744 4.957305 4.299909 0.000000 40 H 4.760494 4.306676 4.965923 2.472248 0.000000 41 H 8.200851 8.767881 10.089483 7.507512 5.613453 42 H 11.148900 12.303108 13.906528 11.307022 9.261533 43 H 9.836866 11.316968 13.110330 10.893194 8.643489 44 H 6.513060 7.644206 9.154148 6.882982 4.675752 45 H 5.094060 5.955304 7.384665 5.316457 3.015905 46 H 5.713325 6.725712 8.628567 7.606603 5.361467 47 H 5.206172 6.757054 8.965293 8.531958 6.175050 48 H 6.605408 8.000108 10.024379 8.837143 6.453526 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338529 5.777749 4.382347 0.000000 45 H 4.618480 7.135579 5.973136 1.771777 0.000000 46 H 3.466090 6.317778 5.956839 4.790983 4.451873 47 H 4.927727 6.900375 5.973853 5.025109 4.806656 48 H 3.648165 5.144170 4.468632 4.402043 4.699465 46 47 48 46 H 0.000000 47 H 1.774958 0.000000 48 H 1.771047 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363681 0.0799888 0.0657353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4097733934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.581000 Nuclear repulsion after empirical dispersion term = 3153.4049882963 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM06L) = -1795.27607291 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002799 -0.000007920 -0.000000807 2 9 -0.000005450 -0.000002616 0.000002464 3 9 -0.000002628 0.000008466 0.000000718 4 8 0.000000729 0.000002237 -0.000000463 5 7 -0.000004181 0.000002537 0.000001658 6 7 -0.000002746 0.000003459 0.000000987 7 7 -0.000005753 0.000006997 0.000002181 8 7 0.000002259 -0.000002749 -0.000000764 9 7 0.000006557 0.000001441 -0.000002906 10 6 -0.000003783 0.000006243 0.000001293 11 6 -0.000005951 0.000004685 0.000002331 12 6 -0.000003427 -0.000000275 0.000001489 13 6 -0.000001200 0.000000195 0.000000498 14 6 0.000000181 -0.000002875 0.000000080 15 6 0.000002166 -0.000002498 -0.000000822 16 6 0.000001579 -0.000004182 -0.000000516 17 6 0.000004096 -0.000007371 -0.000001394 18 6 0.000003618 -0.000004521 -0.000001322 19 6 0.000006287 0.000000385 -0.000002443 20 6 0.000004200 -0.000003244 -0.000001701 21 6 0.000006165 -0.000004596 -0.000002502 22 6 0.000006688 -0.000003483 -0.000002759 23 6 0.000005404 -0.000000816 -0.000002313 24 6 0.000003551 0.000000687 -0.000001665 25 6 0.000002916 -0.000000597 -0.000001271 26 6 -0.000002626 0.000001575 0.000001064 27 6 -0.000001951 0.000004438 0.000000616 28 6 -0.000003317 0.000005714 0.000001149 29 6 -0.000005374 0.000004275 0.000002103 30 6 -0.000006073 0.000001433 0.000002535 31 6 -0.000004694 0.000000145 0.000002000 32 1 -0.000003128 0.000007576 0.000000973 33 1 -0.000007275 0.000004426 0.000002917 34 1 0.000001478 0.000001432 -0.000000685 35 1 -0.000001417 -0.000004407 0.000000822 36 1 0.000005045 -0.000009190 -0.000001718 37 1 0.000007283 -0.000006638 -0.000002791 38 1 0.000008298 -0.000004542 -0.000003299 39 1 0.000002554 0.000002656 -0.000001205 40 1 0.000001436 0.000000487 -0.000000643 41 1 -0.000000377 0.000005628 -0.000000109 42 1 -0.000006399 0.000005364 0.000002482 43 1 -0.000007669 0.000000198 0.000003282 44 1 -0.000005261 -0.000001259 0.000002318 45 1 -0.000002628 -0.000001723 0.000001232 46 1 0.000003673 -0.000000798 -0.000001531 47 1 0.000003268 -0.000004582 -0.000001181 48 1 0.000001079 -0.000001797 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009190 RMS 0.000003671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000026 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities 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 37 38 39 40 41 42 45 Trust test= 0.00D+00 RLast= 7.77D-06 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 ITU= 1 0 0 -1 -1 0 -1 1 0 0 0 0 0 1 1 1 0 0 1 1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00110 0.00303 0.00376 0.00460 0.00759 Eigenvalues --- 0.00982 0.01080 0.01357 0.01559 0.01600 Eigenvalues --- 0.01878 0.01943 0.01998 0.02060 0.02095 Eigenvalues --- 0.02143 0.02156 0.02170 0.02180 0.02197 Eigenvalues --- 0.02209 0.02215 0.02231 0.02239 0.02251 Eigenvalues --- 0.02256 0.02273 0.02327 0.02396 0.02452 Eigenvalues --- 0.02603 0.03007 0.03400 0.04548 0.04777 Eigenvalues --- 0.04975 0.05353 0.05496 0.05547 0.05683 Eigenvalues --- 0.05773 0.05858 0.06346 0.07083 0.07311 Eigenvalues --- 0.08323 0.08526 0.09115 0.09710 0.12808 Eigenvalues --- 0.14612 0.15432 0.15709 0.15803 0.15983 Eigenvalues --- 0.15988 0.16001 0.16008 0.16013 0.16023 Eigenvalues --- 0.16064 0.16157 0.16350 0.17533 0.18452 Eigenvalues --- 0.18938 0.20208 0.20697 0.21446 0.21866 Eigenvalues --- 0.22468 0.22656 0.23254 0.23595 0.23757 Eigenvalues --- 0.24016 0.24329 0.24837 0.25003 0.25262 Eigenvalues --- 0.25615 0.25696 0.26265 0.26636 0.27433 Eigenvalues --- 0.28388 0.29435 0.30595 0.31888 0.32955 Eigenvalues --- 0.33740 0.34062 0.34485 0.34547 0.34594 Eigenvalues --- 0.34745 0.35042 0.35284 0.35391 0.35425 Eigenvalues --- 0.35490 0.35540 0.35570 0.35767 0.35900 Eigenvalues --- 0.36114 0.36200 0.37176 0.37454 0.39575 Eigenvalues --- 0.40805 0.41895 0.42166 0.43617 0.44166 Eigenvalues --- 0.45137 0.45540 0.45872 0.45932 0.46550 Eigenvalues --- 0.46843 0.47002 0.47198 0.47744 0.48124 Eigenvalues --- 0.48337 0.48841 0.49904 0.51640 0.52325 Eigenvalues --- 0.52873 0.54824 0.56218 0.57204 0.57988 Eigenvalues --- 0.62032 0.64849 1.23484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.79349279D-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= 1.10426482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31230 -0.00000 0.00000 -0.00000 -0.00000 3.31230 R2 3.24378 -0.00000 0.00000 -0.00000 -0.00000 3.24378 R3 2.57151 0.00000 0.00000 0.00000 0.00000 2.57151 R4 2.53811 -0.00000 0.00000 -0.00000 -0.00000 2.53811 R5 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 0.00000 0.00000 0.00000 0.00000 1.83640 R7 2.57008 -0.00000 0.00000 0.00000 0.00000 2.57008 R8 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55145 R9 2.72613 0.00000 0.00000 0.00000 0.00000 2.72613 R10 2.50661 0.00000 0.00000 0.00000 0.00000 2.50661 R11 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R12 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R13 2.46201 0.00000 0.00000 0.00000 0.00000 2.46201 R14 2.60182 -0.00000 0.00000 -0.00000 -0.00000 2.60182 R15 2.20836 -0.00000 0.00000 -0.00000 -0.00000 2.20836 R16 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R17 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R18 2.94384 0.00000 0.00000 0.00000 0.00000 2.94384 R19 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R20 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.87646 0.00000 0.00000 0.00000 0.00000 2.87646 R23 2.89173 0.00000 0.00000 0.00000 0.00000 2.89173 R24 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R25 2.07272 -0.00000 0.00000 -0.00000 -0.00000 2.07272 R26 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R27 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59570 -0.00000 0.00000 -0.00000 -0.00000 2.59570 R30 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R31 2.76485 -0.00000 0.00000 -0.00000 -0.00000 2.76485 R32 2.69356 0.00000 0.00000 0.00000 0.00000 2.69356 R33 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R34 2.65312 0.00000 0.00000 0.00000 0.00000 2.65312 R35 2.61530 0.00000 0.00000 0.00000 0.00000 2.61530 R36 2.05360 -0.00000 0.00000 -0.00000 -0.00000 2.05360 R37 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R38 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R39 2.65107 0.00000 0.00000 0.00000 0.00000 2.65107 R40 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R41 2.05070 0.00000 0.00000 0.00000 0.00000 2.05070 R42 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R43 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R44 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R45 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R46 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 R47 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R48 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R49 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R50 2.61737 0.00000 0.00000 0.00000 0.00000 2.61737 R51 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 A1 1.55792 0.00000 0.00000 0.00000 0.00000 1.55792 A2 1.85459 0.00000 0.00000 -0.00000 -0.00000 1.85459 A3 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A4 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A5 2.26965 0.00000 0.00000 0.00000 0.00000 2.26965 A6 1.77487 0.00000 0.00000 0.00000 0.00000 1.77487 A7 1.77962 -0.00000 0.00000 -0.00000 -0.00000 1.77962 A8 1.96655 -0.00000 0.00000 -0.00000 -0.00000 1.96655 A9 2.02389 0.00000 0.00000 0.00000 0.00000 2.02389 A10 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A11 2.14516 0.00000 0.00000 0.00000 0.00000 2.14516 A12 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A13 2.13799 -0.00000 0.00000 -0.00000 -0.00000 2.13799 A14 2.21074 -0.00000 0.00000 -0.00000 -0.00000 2.21074 A15 1.94024 0.00000 0.00000 0.00000 0.00000 1.94024 A16 1.90878 -0.00000 0.00000 -0.00000 -0.00000 1.90878 A17 1.85742 -0.00000 0.00000 -0.00000 -0.00000 1.85742 A18 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A19 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A20 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A21 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A22 1.92320 -0.00000 0.00000 -0.00000 -0.00000 1.92320 A23 1.85395 -0.00000 0.00000 -0.00000 -0.00000 1.85395 A24 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A25 1.89344 -0.00000 0.00000 0.00000 0.00000 1.89344 A26 1.93909 0.00000 0.00000 0.00000 0.00000 1.93909 A27 1.93447 -0.00000 0.00000 -0.00000 -0.00000 1.93447 A28 1.93763 0.00000 0.00000 0.00000 0.00000 1.93763 A29 1.88691 -0.00000 0.00000 -0.00000 -0.00000 1.88691 A30 1.92679 -0.00000 0.00000 0.00000 0.00000 1.92679 A31 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A32 1.87908 -0.00000 0.00000 0.00000 0.00000 1.87908 A33 1.91639 -0.00000 0.00000 -0.00000 -0.00000 1.91639 A34 1.94169 -0.00000 0.00000 -0.00000 -0.00000 1.94169 A35 1.93444 -0.00000 0.00000 -0.00000 -0.00000 1.93444 A36 1.89511 0.00000 0.00000 0.00000 0.00000 1.89511 A37 1.88915 0.00000 0.00000 0.00000 0.00000 1.88915 A38 1.88571 0.00000 0.00000 0.00000 0.00000 1.88571 A39 1.97803 -0.00000 0.00000 -0.00000 -0.00000 1.97803 A40 2.12319 0.00000 0.00000 0.00000 0.00000 2.12319 A41 2.18178 0.00000 0.00000 -0.00000 -0.00000 2.18178 A42 1.93325 0.00000 0.00000 -0.00000 -0.00000 1.93325 A43 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A44 2.24316 0.00000 0.00000 0.00000 0.00000 2.24316 A45 1.98893 0.00000 0.00000 0.00000 0.00000 1.98893 A46 2.07665 -0.00000 0.00000 -0.00000 -0.00000 2.07665 A47 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A48 2.11765 0.00000 0.00000 0.00000 0.00000 2.11765 A49 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A52 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A53 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A54 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A55 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A56 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A57 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A58 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A59 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A60 2.09903 -0.00000 0.00000 0.00000 0.00000 2.09903 A61 2.08609 0.00000 0.00000 -0.00000 -0.00000 2.08609 A62 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A64 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A65 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A66 2.10454 -0.00000 0.00000 -0.00000 -0.00000 2.10454 A67 2.13425 0.00000 0.00000 0.00000 0.00000 2.13425 A68 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 A69 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A70 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A71 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A72 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A73 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A74 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A75 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 A76 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A77 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A78 2.08007 -0.00000 0.00000 -0.00000 -0.00000 2.08007 A79 2.12263 0.00000 0.00000 0.00000 0.00000 2.12263 A80 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A81 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14922 0.00000 0.00000 0.00000 0.00000 2.14922 A84 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 A85 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D1 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D2 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D3 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D4 3.10210 -0.00000 0.00000 -0.00000 -0.00000 3.10210 D5 0.97486 0.00000 0.00000 0.00000 0.00000 0.97486 D6 -1.15571 0.00000 0.00000 0.00000 0.00000 -1.15571 D7 3.02554 0.00000 0.00000 0.00000 0.00000 3.02555 D8 0.01975 0.00000 0.00000 0.00000 0.00000 0.01975 D9 3.02356 0.00000 0.00000 0.00000 0.00000 3.02356 D10 -0.02445 -0.00000 0.00000 0.00000 0.00000 -0.02445 D11 3.12907 -0.00000 0.00000 -0.00000 -0.00000 3.12907 D12 -3.00980 -0.00000 0.00000 -0.00000 -0.00000 -3.00980 D13 0.14373 -0.00000 0.00000 -0.00000 -0.00000 0.14372 D14 -1.55114 -0.00000 0.00000 -0.00000 -0.00000 -1.55114 D15 2.59829 -0.00000 0.00000 -0.00000 -0.00000 2.59829 D16 0.55485 0.00000 0.00000 -0.00000 -0.00000 0.55485 D17 1.42056 -0.00000 0.00000 0.00000 0.00000 1.42056 D18 -0.71320 -0.00000 0.00000 0.00000 0.00000 -0.71320 D19 -2.75664 0.00000 0.00000 0.00000 0.00000 -2.75664 D20 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 D21 3.12388 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D22 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D23 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D24 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01696 D25 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D26 -0.01206 -0.00000 0.00000 0.00000 0.00000 -0.01206 D27 -3.13363 -0.00000 0.00000 -0.00000 -0.00000 -3.13363 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.09190 -0.00000 0.00000 0.00000 0.00000 -3.09190 D30 0.71372 0.00000 0.00000 0.00000 0.00000 0.71372 D31 2.84404 -0.00000 0.00000 0.00000 0.00000 2.84404 D32 -1.31253 0.00000 0.00000 0.00000 0.00000 -1.31253 D33 2.83622 -0.00000 0.00000 0.00000 0.00000 2.83622 D34 -1.31665 -0.00000 0.00000 0.00000 0.00000 -1.31665 D35 0.80997 0.00000 0.00000 0.00000 0.00000 0.80997 D36 -1.34726 -0.00000 0.00000 0.00000 0.00000 -1.34726 D37 0.78305 -0.00000 0.00000 0.00000 0.00000 0.78305 D38 2.90967 0.00000 0.00000 0.00000 0.00000 2.90967 D39 -1.08935 0.00000 0.00000 0.00000 0.00000 -1.08935 D40 1.05871 0.00000 0.00000 0.00000 0.00000 1.05871 D41 3.11616 0.00000 0.00000 0.00000 0.00000 3.11616 D42 3.05992 -0.00000 0.00000 0.00000 0.00000 3.05992 D43 -1.07521 0.00000 0.00000 0.00000 0.00000 -1.07521 D44 0.98223 0.00000 0.00000 0.00000 0.00000 0.98223 D45 0.96057 -0.00000 0.00000 0.00000 0.00000 0.96057 D46 3.10862 0.00000 0.00000 0.00000 0.00000 3.10862 D47 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11711 D48 -0.05847 -0.00000 0.00000 0.00000 0.00000 -0.05847 D49 3.12919 -0.00000 0.00000 0.00000 0.00000 3.12919 D50 2.01596 0.00000 0.00000 0.00000 0.00000 2.01596 D51 -1.07957 0.00000 0.00000 0.00000 0.00000 -1.07957 D52 -2.15009 0.00000 0.00000 0.00000 0.00000 -2.15009 D53 1.03757 0.00000 0.00000 0.00000 0.00000 1.03757 D54 0.97139 0.00000 0.00000 0.00000 0.00000 0.97139 D55 3.06973 0.00000 0.00000 0.00000 0.00000 3.06973 D56 -1.11492 0.00000 0.00000 0.00000 0.00000 -1.11492 D57 -1.18292 -0.00000 0.00000 0.00000 0.00000 -1.18292 D58 0.91542 -0.00000 0.00000 0.00000 0.00000 0.91542 D59 3.01396 -0.00000 0.00000 0.00000 0.00000 3.01396 D60 3.04285 -0.00000 0.00000 0.00000 0.00000 3.04285 D61 -1.14200 0.00000 0.00000 0.00000 0.00000 -1.14200 D62 0.95655 -0.00000 0.00000 0.00000 0.00000 0.95655 D63 2.89992 -0.00000 0.00000 -0.00000 -0.00000 2.89992 D64 -0.26326 -0.00000 0.00000 -0.00000 -0.00000 -0.26326 D65 -1.23079 -0.00000 0.00000 -0.00000 -0.00000 -1.23079 D66 1.88921 0.00000 0.00000 -0.00000 -0.00000 1.88921 D67 0.83773 -0.00000 0.00000 -0.00000 -0.00000 0.83773 D68 -2.32546 0.00000 0.00000 -0.00000 -0.00000 -2.32546 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 3.09287 0.00000 0.00000 0.00000 0.00000 3.09287 D71 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D72 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D73 -2.86747 -0.00000 0.00000 -0.00000 -0.00000 -2.86747 D74 0.28967 -0.00000 0.00000 -0.00000 -0.00000 0.28967 D75 0.31442 -0.00000 0.00000 -0.00000 -0.00000 0.31442 D76 -2.81162 -0.00000 0.00000 -0.00000 -0.00000 -2.81162 D77 -3.12112 -0.00000 0.00000 -0.00000 -0.00000 -3.12112 D78 0.04077 -0.00000 0.00000 -0.00000 -0.00000 0.04077 D79 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D80 -3.11626 -0.00000 0.00000 -0.00000 -0.00000 -3.11626 D81 3.12186 0.00000 0.00000 0.00000 0.00000 3.12186 D82 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D83 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D84 -3.12515 -0.00000 0.00000 0.00000 0.00000 -3.12515 D85 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D86 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D87 3.11890 0.00000 0.00000 0.00000 0.00000 3.11890 D88 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D89 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D90 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D91 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D92 3.13271 0.00000 0.00000 0.00000 0.00000 3.13271 D93 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D96 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D97 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D98 3.12217 0.00000 0.00000 -0.00000 -0.00000 3.12217 D99 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D100 -0.01361 0.00000 0.00000 -0.00000 -0.00000 -0.01361 D101 -3.09834 -0.00000 0.00000 0.00000 0.00000 -3.09834 D102 0.02954 0.00000 0.00000 0.00000 0.00000 0.02954 D103 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D104 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D105 -0.03727 0.00000 0.00000 0.00000 0.00000 -0.03727 D106 3.09601 -0.00000 0.00000 -0.00000 -0.00000 3.09601 D107 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D111 0.01301 -0.00000 0.00000 0.00000 0.00000 0.01301 D112 -3.12587 -0.00000 0.00000 0.00000 0.00000 -3.12587 D113 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D114 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D115 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D116 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D120 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D121 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D122 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00654 -0.00000 0.00000 -0.00000 -0.00000 -0.00654 D124 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 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=-2.438758D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7528 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7165 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3608 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3431 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4056 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9718 -DE/DX = 0.0 ! ! R7 R(5,6) 1.36 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3502 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4426 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3264 -DE/DX = 0.0 ! ! R11 R(7,10) 1.357 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3028 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3768 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1686 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0825 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5578 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0921 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5611 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5222 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5302 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0968 -DE/DX = 0.0 ! ! R26 R(15,46) 1.093 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3736 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0808 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4631 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4254 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4026 -DE/DX = 0.0 ! ! R34 R(20,25) 1.404 -DE/DX = 0.0 ! ! R35 R(21,22) 1.384 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0867 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4038 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4029 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3853 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0878 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3956 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3875 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0827 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3873 -DE/DX = 0.0 ! ! R48 R(29,30) 1.391 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0839 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0842 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.2621 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2603 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5335 -DE/DX = 0.0 ! ! A4 A(6,5,12) 119.8428 -DE/DX = 0.0 ! ! A5 A(11,5,12) 130.0413 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6924 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9646 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6752 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9602 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1297 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9084 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.8324 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.4977 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.666 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.1677 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.3651 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4223 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4745 -DE/DX = 0.0 ! ! A19 A(13,12,45) 110.7385 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5555 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.5417 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1915 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.2237 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.2158 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.4863 -DE/DX = 0.0 ! ! A26 A(14,13,26) 111.1015 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.837 -DE/DX = 0.0 ! ! A28 A(13,14,16) 111.0183 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1117 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.3969 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.702 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.6634 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8013 -DE/DX = 0.0 ! ! A34 A(14,15,47) 111.2506 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.8355 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5816 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.2406 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0432 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3328 -DE/DX = 0.0 ! ! A40 A(1,16,14) 121.6501 -DE/DX = 0.0 ! ! A41 A(8,16,14) 125.007 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.767 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6565 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5237 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9574 -DE/DX = 0.0 ! ! A46 A(8,18,20) 118.9833 -DE/DX = 0.0 ! ! A47 A(17,18,20) 127.0237 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3325 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.6759 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9857 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8637 -DE/DX = 0.0 ! ! A52 A(20,21,37) 119.8309 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.2953 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9147 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.548 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.5355 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0844 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.382 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5336 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.2656 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.5243 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2092 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.436 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.7367 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8165 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5812 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.2837 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0853 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9381 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5185 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5387 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7464 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.892 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3614 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2951 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0992 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6057 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.179 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6177 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2033 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1499 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7074 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1411 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8771 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9444 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.306 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2025 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.1622 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) 177.7371 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 55.8552 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -66.2172 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) 173.3509 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 1.1316 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 173.2372 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -1.4012 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.2825 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -172.4488 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 8.2348 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.8738 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.871 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.7904 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.392 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -40.8632 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -157.9438 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.5561 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 178.9851 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.2398 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.772 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.9715 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.7473 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.6907 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.5439 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8302 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -177.1527 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 40.8933 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 162.9513 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -75.2023 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 162.5034 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -75.4386 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 46.4078 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -77.1925 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 44.8656 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 166.712 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.4149 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.6596 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.5427 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 175.3203 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -61.6052 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 56.2778 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.0365 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.111 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -64.0059 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -3.35 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.2895 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 115.5058 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.8547 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -123.1912 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4483 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 55.6567 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 175.8824 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -63.88 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -67.7761 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 52.4497 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 172.6873 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 174.3427 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -65.4315 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 54.8061 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 166.1533 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -15.0838 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -70.5192 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 108.2437 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 47.9983 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -133.2388 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5814 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 177.2085 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) -177.9147 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.1248 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) -164.2939 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) 16.597 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) 18.0151 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) -161.094 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) -178.8272 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) 2.3361 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) 0.2879 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) -178.5488 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) 178.8696 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0719 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) -0.2605 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.0582 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) -0.1433 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) -179.6606 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) 178.6996 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) -0.8178 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) -179.955 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0314 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) -0.4328 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) 179.4908 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9809 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.3501 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) 0.0575 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7265 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0903 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) 178.8871 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) -179.5764 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) -0.7797 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.5218 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.6924 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0281 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.1861 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -2.1357 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.3884 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.5834 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0594 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9516 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1069 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.7455 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.0991 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9402 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0311 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0958 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8134 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.008 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9827 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8997 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.075 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.6005 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.07 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.3749 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.132247 7.206871 6.384654 2 9 0 -1.957457 11.068927 3.111682 3 9 0 2.023083 9.529286 -0.241392 4 8 0 0.866788 8.099841 4.170864 5 7 0 1.465913 10.549756 5.228742 6 7 0 2.296665 9.889680 6.079520 7 7 0 3.471241 11.315069 4.750762 8 7 0 -0.583144 7.483544 6.448948 9 7 0 3.964621 5.644023 12.276818 10 6 0 3.477351 10.395887 5.749085 11 6 0 2.188767 11.374248 4.440926 12 6 0 0.072730 10.182415 5.156562 13 6 0 -0.158845 9.058609 4.102895 14 6 0 -1.546158 8.380829 4.333136 15 6 0 -1.838970 7.354080 3.236926 16 6 0 -1.611758 7.733042 5.689284 17 6 0 -2.280494 6.641473 7.763545 18 6 0 -0.933223 6.875329 7.633501 19 6 0 3.132118 5.849935 11.482965 20 6 0 0.109680 6.589789 8.619129 21 6 0 -0.112959 5.698851 9.679253 22 6 0 0.872305 5.454183 10.619850 23 6 0 2.114460 6.099985 10.516772 24 6 0 2.345486 6.989658 9.456959 25 6 0 1.354861 7.230599 8.519053 26 6 0 -0.073731 9.674646 2.713575 27 6 0 0.941024 9.300101 1.831778 28 6 0 1.036605 9.907404 0.587964 29 6 0 0.152265 10.892302 0.172568 30 6 0 -0.863877 11.275271 1.041831 31 6 0 -0.957184 10.665530 2.281945 32 1 0 4.379642 10.089364 6.259801 33 1 0 1.736224 11.993384 3.676896 34 1 0 0.882466 7.782807 5.089342 35 1 0 -2.316544 9.160837 4.299279 36 1 0 -2.811110 6.209927 8.600381 37 1 0 -1.063237 5.177374 9.756627 38 1 0 0.696474 4.759747 11.434840 39 1 0 3.304203 7.492203 9.379931 40 1 0 1.535443 7.935600 7.710531 41 1 0 1.656251 8.544527 2.131510 42 1 0 0.262856 11.344414 -0.806306 43 1 0 -1.584249 12.039522 0.772573 44 1 0 -0.522176 11.064759 4.911027 45 1 0 -0.208051 9.841009 6.153184 46 1 0 -1.027918 6.622957 3.188199 47 1 0 -2.774736 6.823749 3.430649 48 1 0 -1.920815 7.839664 2.261395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196918 0.000000 3 F 8.710656 5.427550 0.000000 4 O 4.657311 4.232458 4.779993 0.000000 5 N 5.801214 4.058442 5.592331 2.734984 0.000000 6 N 6.063305 5.319422 6.337087 2.981785 1.360027 7 N 7.946883 5.676085 5.496160 4.178175 2.198979 8 N 2.564880 5.087343 7.465797 2.769800 3.884481 9 N 9.355513 12.186071 13.250299 9.018543 8.943441 10 C 7.366176 6.078324 6.225087 3.818069 2.083342 11 C 7.032659 4.364778 5.035419 3.541511 1.350170 12 C 4.542460 3.014813 5.776536 2.437056 1.442605 13 C 4.180488 2.873828 4.884176 1.405624 2.476063 14 C 2.846503 2.981106 5.914791 2.434665 3.818236 15 C 3.406234 3.718847 5.634330 2.957959 5.010182 16 C 1.752793 4.229855 7.184113 2.929732 4.197384 17 C 1.716537 6.430127 9.536207 4.993954 5.977915 18 C 2.550538 6.251574 8.820271 4.090150 5.004012 19 C 8.190013 11.100453 12.338077 7.978761 7.998741 20 C 3.985443 7.393762 9.529459 4.758207 5.386597 21 C 4.716418 8.681756 10.846848 6.088268 6.769871 22 C 6.086480 9.793136 11.657502 6.970578 7.441860 23 C 6.769603 9.803380 11.291880 6.769539 6.941493 24 C 6.284249 8.684371 10.030537 5.600165 5.596942 25 C 4.968939 7.412414 9.081623 4.461003 4.674963 26 C 5.377848 2.377169 3.626237 2.342707 3.076099 27 C 6.457695 3.628787 2.349769 2.630106 3.657391 28 C 7.633730 4.084446 1.343109 4.016627 4.704651 29 C 7.934761 3.622225 2.351411 4.928970 5.235256 30 C 7.088240 2.350059 3.609663 4.782197 4.846083 31 C 5.790116 1.360786 4.066973 3.671191 3.816859 32 H 8.046914 7.143461 6.937764 4.545548 3.124877 33 H 7.344703 3.849333 4.637569 4.019900 2.136670 34 H 4.257635 4.772305 5.724327 0.971781 2.831228 35 H 2.971892 2.275992 6.291726 3.357946 4.135212 36 H 2.450810 7.380002 10.609643 6.059647 6.963834 37 H 4.446331 8.925544 11.332471 6.592918 7.467318 38 H 6.793519 10.776088 12.682381 7.996911 8.522435 39 H 7.104998 8.931348 9.917703 5.783131 5.473601 40 H 4.906763 6.570199 8.124697 3.606011 3.605263 41 H 6.542803 4.515775 2.595185 2.231583 3.694593 42 H 8.964145 4.511797 2.590794 5.971951 6.204887 43 H 7.566126 2.559837 4.510238 5.751265 5.601815 44 H 4.885422 2.301672 5.948399 3.356755 2.078141 45 H 3.942485 3.717384 6.779804 2.848954 2.039380 46 H 3.871238 4.542747 5.432996 2.595520 5.079641 47 H 3.000124 4.334885 6.619886 3.928998 5.924473 48 H 4.343876 3.339532 4.967202 3.388878 5.255442 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770845 5.831163 0.000000 9 N 7.695075 9.436403 7.617747 0.000000 10 C 1.326443 1.357049 5.045708 8.088816 0.000000 11 C 2.213724 1.320697 5.182009 9.868654 2.080605 12 C 2.425580 3.605199 3.063386 9.297412 3.462383 13 C 3.259948 4.323062 2.857416 9.771151 4.209534 14 C 4.482609 5.827390 2.491822 10.047929 5.594731 15 C 5.622552 6.795548 3.451223 10.877757 6.620181 16 C 4.480976 6.288769 1.302837 8.880068 5.743984 17 C 5.859793 8.000113 2.306132 7.769556 7.162852 18 C 4.683306 6.886275 1.376825 6.860422 5.949665 19 C 6.798142 8.677860 6.466311 1.168616 7.325452 20 C 4.703382 6.970841 2.447139 5.397568 5.836501 21 C 6.027222 8.287244 3.720359 4.834978 7.099203 22 C 6.505155 8.691988 4.861385 3.513403 7.411549 23 C 5.838167 7.892074 5.073312 2.593986 6.560723 24 C 4.451921 6.490362 4.227165 3.519082 5.160605 25 C 3.729481 5.946594 2.846959 4.842404 4.711341 26 C 4.122452 4.405445 4.360440 11.135970 4.727017 27 C 4.497630 4.356898 5.190493 11.472049 4.793641 28 C 5.634293 5.023730 6.545978 12.781980 5.730011 29 C 6.363630 5.670466 7.180070 13.732857 6.511541 30 C 6.106325 5.705349 6.610062 13.462923 6.463577 31 C 5.060736 5.111546 5.256315 12.220359 5.635500 32 H 2.100278 2.145867 5.608504 7.492516 1.081164 33 H 3.242263 2.150253 5.779481 10.919652 3.142847 34 H 2.723845 4.392410 2.021410 8.107644 3.741240 35 H 4.998217 6.192173 3.230954 10.745331 6.098894 36 H 6.781201 8.963815 3.348820 7.729616 8.074459 37 H 6.856814 9.126417 4.060745 5.643446 7.994386 38 H 7.586585 9.764655 5.823711 3.488790 8.475091 39 H 4.201874 6.005948 4.868491 3.499125 4.652355 40 H 2.656706 4.891662 2.506862 5.657138 3.697471 41 H 4.219757 4.222626 4.978036 10.801332 4.453177 42 H 7.325792 6.416821 8.262006 14.743326 7.362461 43 H 6.917153 6.473700 7.347134 14.284258 7.286082 44 H 3.269871 4.004463 3.897951 10.186786 4.140766 45 H 2.506272 4.204382 2.405372 8.516148 3.748782 46 H 5.484895 6.685801 3.401605 10.415697 6.410194 47 H 6.491192 7.805568 3.787946 11.183264 7.564649 48 H 6.047131 6.881109 4.410418 11.822347 6.916535 11 12 13 14 15 11 C 0.000000 12 C 2.531840 0.000000 13 C 3.314774 1.557812 0.000000 14 C 4.787676 2.558230 1.561101 0.000000 15 C 5.816703 3.916513 2.545220 1.530238 0.000000 16 C 5.409322 3.020053 2.526799 1.504349 2.491846 17 C 7.308436 4.987212 4.872812 3.915649 4.603588 18 C 6.338740 4.252527 4.222743 3.678944 4.514360 19 C 8.999903 8.255520 8.694335 8.911327 9.745323 20 C 6.683639 4.989759 5.153984 4.931466 5.774901 21 C 8.059040 6.371150 6.510441 6.150449 6.871860 22 C 8.657906 7.269320 7.518369 7.344181 8.091241 23 C 8.046072 7.040365 7.420188 7.539212 8.378455 24 C 6.664065 5.818292 6.262446 6.582842 7.505416 25 C 5.873358 4.654398 5.013519 5.221191 6.173869 26 C 3.315311 2.499493 1.522154 2.542633 2.962261 27 C 3.559017 3.547759 2.534955 3.645261 3.672847 28 C 4.280704 4.677262 3.808451 4.798689 4.669625 29 C 4.753787 5.034924 4.348182 5.148055 5.086681 30 C 4.569714 4.359195 3.844577 4.435763 4.598369 31 C 3.880784 3.091528 2.556442 3.126361 3.557421 32 H 3.123966 4.446941 5.129577 6.461133 7.435771 33 H 1.082529 2.869884 3.519327 4.924961 5.873562 34 H 3.876250 2.533438 1.919656 2.612985 3.319859 35 H 5.021661 2.736272 2.169028 1.096838 2.149661 36 H 8.304820 5.996422 5.947847 4.951999 5.569631 37 H 8.788257 6.892130 6.917124 6.317404 6.917103 38 H 9.741324 8.319324 8.542202 8.281052 8.964643 39 H 6.380301 5.959573 6.503341 7.055905 8.012978 40 H 4.789723 3.702764 4.140869 4.593614 5.633646 41 H 3.691111 3.786972 2.728592 3.889650 3.854307 42 H 5.589586 6.078008 5.431665 6.202357 6.057076 43 H 5.304249 5.041208 4.691339 5.105399 5.300122 44 H 2.768752 1.092123 2.193108 2.930184 4.278517 45 H 3.320750 1.090253 2.195053 2.689839 4.165247 46 H 5.872916 4.213741 2.743056 2.160918 1.093032 47 H 6.809117 4.729427 3.505625 2.179079 1.092904 48 H 5.842286 4.224298 2.825153 2.173784 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230709 1.373586 0.000000 19 C 7.721217 6.614906 5.691819 0.000000 20 C 3.585299 2.539217 1.463093 4.228957 0.000000 21 C 4.722730 3.042479 2.498406 3.715741 1.402569 22 C 5.972792 4.416817 3.768006 2.451193 2.423651 23 C 6.313178 5.214315 4.266472 1.425371 2.803587 24 C 5.514324 4.938478 3.753399 2.454070 2.420885 25 C 4.130480 3.759476 2.479062 3.721512 1.403969 26 C 3.871717 6.290638 5.725432 10.089999 6.665249 27 C 4.883924 7.254814 6.561426 10.480932 7.355613 28 C 6.145335 8.553269 7.919173 11.813352 8.738729 29 C 6.597488 9.033869 8.542826 12.736956 9.479336 30 C 5.891140 8.286153 7.925555 12.426566 8.961975 31 C 4.542897 6.927634 6.557846 11.161143 7.609846 32 H 6.463328 7.648961 6.359529 6.841821 6.003835 33 H 5.780069 7.840770 6.998226 10.031211 7.501343 34 H 2.565844 4.296314 3.254687 7.048074 3.805245 35 H 2.113631 4.283647 4.272489 9.604964 5.581931 36 H 3.497544 1.080778 2.214515 6.615198 2.945447 37 H 4.834832 2.756389 2.721694 4.586239 2.159758 38 H 6.868758 5.087400 4.645619 2.668931 3.409048 39 H 6.151874 5.875822 4.624536 2.673838 3.405606 40 H 3.745843 4.029758 2.687828 4.596806 2.160916 41 H 4.898586 7.130174 6.305831 9.843206 6.949970 42 H 7.664781 10.100922 9.624638 13.764016 10.557876 43 H 6.536098 8.859874 8.611914 13.238867 9.702444 44 H 3.590712 5.549234 5.013198 9.150881 5.845906 45 H 2.574709 4.138274 3.393004 7.449293 4.092954 46 H 2.797960 4.743741 4.453467 9.311638 5.548894 47 H 2.698289 4.364801 4.588877 10.033895 5.940953 48 H 3.443444 5.642578 5.546603 10.701799 6.790131 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413243 1.403793 0.000000 24 C 2.785596 2.424925 1.402888 0.000000 25 C 2.418018 2.793182 2.417883 1.385301 0.000000 26 C 8.020545 9.012018 8.857554 7.650816 6.458932 27 C 8.698433 9.593019 9.329888 8.090367 7.012399 28 C 10.083896 10.977109 10.688285 9.427910 8.376679 29 C 10.836020 11.799885 11.568019 10.307315 9.193373 30 C 10.308511 11.341863 11.199490 9.974010 8.785842 31 C 8.949903 10.001291 9.904118 8.712088 7.486375 32 H 7.152113 7.266109 6.258434 4.895690 4.735616 33 H 8.892070 9.576645 9.036544 7.669263 6.802650 34 H 5.138193 6.000760 5.814353 4.673927 3.505854 35 H 6.766480 7.991099 8.225559 7.283557 5.917053 36 H 2.950454 4.268132 5.286386 5.285091 4.289953 37 H 1.086717 2.137311 3.395112 3.872153 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878195 39 H 3.870750 3.406619 2.155497 1.085184 2.146971 40 H 3.405311 3.880892 3.402900 2.144991 1.087816 41 H 8.258111 9.067343 8.746334 7.520296 6.528242 42 H 11.914720 12.869471 12.615251 11.341774 10.250769 43 H 11.031670 12.098356 11.996164 10.787145 9.579773 44 H 7.190021 8.124888 7.938841 6.745030 5.589445 45 H 5.440558 6.353150 6.199211 5.056251 3.854123 46 H 6.620038 7.759273 7.990996 7.128230 5.870678 47 H 6.884439 8.176872 8.639515 7.909527 6.565893 48 H 7.929441 9.129940 9.352068 8.408327 7.089379 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826743 2.431095 1.387312 0.000000 30 C 2.445621 2.789800 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707911 5.661662 6.586254 7.454517 7.491868 33 H 3.095233 3.360145 3.792397 4.000202 3.770912 34 H 3.183965 3.594068 4.979968 5.863174 5.623999 35 H 2.794399 4.088973 5.057157 5.111040 4.146329 36 H 7.358804 8.333166 9.626790 10.086340 9.304897 37 H 8.414818 9.155172 10.528386 11.224617 10.638222 38 H 10.040414 10.625131 12.011194 12.835231 12.365330 39 H 7.785487 8.113429 9.395419 10.308779 10.060240 40 H 5.530216 6.064233 7.407281 8.214386 7.834647 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383620 2.166010 1.084211 44 H 2.638619 3.838847 4.739003 4.789322 3.889956 45 H 3.446248 4.504165 5.703092 6.082994 5.349126 46 H 3.232421 3.589388 4.670232 5.358560 5.126191 47 H 3.992147 4.742951 5.667108 5.977922 5.401286 48 H 2.642602 3.241538 3.977720 4.240219 3.795768 31 32 33 34 35 31 C 0.000000 32 H 6.681094 0.000000 33 H 3.311121 4.157446 0.000000 34 H 4.424464 4.349761 4.522485 0.000000 35 H 2.860349 7.038801 4.983534 3.571670 0.000000 36 H 7.950602 8.499133 8.852532 5.333278 5.239460 37 H 9.273725 8.122830 9.552911 5.688374 6.871783 38 H 11.017638 8.291657 10.657968 7.031275 8.908653 39 H 8.866275 4.199646 7.432618 4.935425 7.758232 40 H 6.567743 3.851335 5.725045 2.705616 5.289201 41 H 3.369173 5.181329 3.780110 3.150830 4.567512 42 H 3.389200 8.273629 4.763514 6.915752 6.122770 43 H 2.135244 8.335513 4.411661 6.545135 4.610937 44 H 2.694566 5.176718 2.736018 3.574357 2.686804 45 H 4.028340 4.595647 3.813781 2.560700 2.888831 46 H 4.143512 7.119861 6.059768 2.934137 3.055468 47 H 4.402534 8.357839 6.865459 4.128702 2.535042 48 H 2.985721 7.793854 5.712352 3.982323 2.460705 36 37 38 39 40 36 H 0.000000 37 H 2.336264 0.000000 38 H 4.737122 2.467264 0.000000 39 H 6.296744 4.957305 4.299909 0.000000 40 H 4.760494 4.306676 4.965923 2.472248 0.000000 41 H 8.200851 8.767881 10.089483 7.507512 5.613453 42 H 11.148900 12.303108 13.906528 11.307022 9.261533 43 H 9.836866 11.316968 13.110330 10.893194 8.643489 44 H 6.513060 7.644206 9.154148 6.882982 4.675752 45 H 5.094060 5.955304 7.384665 5.316457 3.015905 46 H 5.713325 6.725712 8.628567 7.606603 5.361467 47 H 5.206172 6.757054 8.965293 8.531958 6.175050 48 H 6.605408 8.000108 10.024379 8.837143 6.453526 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338529 5.777749 4.382347 0.000000 45 H 4.618480 7.135579 5.973136 1.771777 0.000000 46 H 3.466090 6.317778 5.956839 4.790983 4.451873 47 H 4.927727 6.900375 5.973853 5.025109 4.806656 48 H 3.648165 5.144170 4.468632 4.402043 4.699465 46 47 48 46 H 0.000000 47 H 1.774958 0.000000 48 H 1.771047 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363681 0.0799888 0.0657353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59921 -24.55168 -24.53443 -18.99458 -14.28113 Alpha occ. eigenvalues -- -14.22006 -14.21581 -14.18719 -14.18100 -10.16511 Alpha occ. eigenvalues -- -10.16012 -10.15834 -10.15711 -10.12861 -10.12809 Alpha occ. eigenvalues -- -10.12228 -10.11871 -10.11538 -10.10983 -10.10628 Alpha occ. eigenvalues -- -10.10474 -10.10048 -10.09991 -10.09695 -10.09540 Alpha occ. eigenvalues -- -10.09371 -10.09314 -10.09173 -10.08475 -10.08420 Alpha occ. eigenvalues -- -10.07646 -7.95353 -5.86501 -5.86090 -5.85675 Alpha occ. eigenvalues -- -1.22182 -1.20907 -1.04487 -1.01770 -0.95937 Alpha occ. eigenvalues -- -0.87435 -0.86552 -0.85250 -0.84407 -0.81440 Alpha occ. eigenvalues -- -0.80108 -0.79193 -0.77371 -0.75332 -0.73841 Alpha occ. eigenvalues -- -0.73268 -0.71245 -0.70701 -0.64949 -0.63570 Alpha occ. eigenvalues -- -0.62248 -0.60609 -0.59992 -0.58840 -0.57800 Alpha occ. eigenvalues -- -0.56653 -0.56206 -0.53734 -0.52898 -0.51720 Alpha occ. eigenvalues -- -0.50822 -0.50587 -0.49667 -0.48488 -0.47457 Alpha occ. eigenvalues -- -0.46300 -0.45265 -0.44887 -0.44164 -0.43789 Alpha occ. eigenvalues -- -0.43295 -0.42484 -0.42214 -0.41836 -0.41060 Alpha occ. eigenvalues -- -0.40907 -0.40473 -0.40171 -0.39857 -0.39522 Alpha occ. eigenvalues -- -0.38602 -0.38332 -0.37918 -0.37122 -0.36441 Alpha occ. eigenvalues -- -0.36010 -0.35418 -0.34828 -0.34695 -0.33705 Alpha occ. eigenvalues -- -0.33211 -0.32412 -0.32049 -0.31865 -0.31650 Alpha occ. eigenvalues -- -0.30181 -0.29764 -0.29103 -0.27611 -0.26907 Alpha occ. eigenvalues -- -0.26692 -0.25788 -0.25602 -0.25207 -0.24366 Alpha occ. eigenvalues -- -0.23910 -0.22749 -0.22190 Alpha virt. eigenvalues -- -0.09302 -0.06800 -0.05564 -0.04786 -0.03524 Alpha virt. eigenvalues -- -0.02472 -0.02163 -0.00009 0.01149 0.02516 Alpha virt. eigenvalues -- 0.04549 0.05645 0.07231 0.07356 0.08259 Alpha virt. eigenvalues -- 0.09138 0.09513 0.10111 0.10596 0.11468 Alpha virt. eigenvalues -- 0.11750 0.11939 0.12608 0.13308 0.13712 Alpha virt. eigenvalues -- 0.13909 0.14247 0.14799 0.15103 0.15395 Alpha virt. eigenvalues -- 0.15699 0.16275 0.17224 0.18172 0.18473 Alpha virt. eigenvalues -- 0.18924 0.19617 0.19994 0.20882 0.22022 Alpha virt. eigenvalues -- 0.22611 0.23532 0.23877 0.24062 0.24990 Alpha virt. eigenvalues -- 0.26575 0.27851 0.27991 0.29606 0.30394 Alpha virt. eigenvalues -- 0.30842 0.31455 0.32037 0.32891 0.34046 Alpha virt. eigenvalues -- 0.35470 0.36301 0.37263 0.37437 0.39460 Alpha virt. eigenvalues -- 0.40083 0.41995 0.42740 0.44924 0.45955 Alpha virt. eigenvalues -- 0.46340 0.47577 0.48637 0.49155 0.49199 Alpha virt. eigenvalues -- 0.49900 0.51018 0.51181 0.51232 0.51813 Alpha virt. eigenvalues -- 0.52495 0.52806 0.53232 0.53922 0.54614 Alpha virt. eigenvalues -- 0.55022 0.55545 0.55961 0.56261 0.56439 Alpha virt. eigenvalues -- 0.57121 0.57221 0.57392 0.57620 0.58558 Alpha virt. eigenvalues -- 0.59389 0.59447 0.59623 0.59961 0.61040 Alpha virt. eigenvalues -- 0.61809 0.62148 0.63149 0.63824 0.64416 Alpha virt. eigenvalues -- 0.64449 0.64792 0.65460 0.65866 0.66404 Alpha virt. eigenvalues -- 0.68271 0.68744 0.69574 0.69969 0.71597 Alpha virt. eigenvalues -- 0.71874 0.72473 0.72590 0.72722 0.73214 Alpha virt. eigenvalues -- 0.74402 0.74587 0.74927 0.76218 0.76423 Alpha virt. eigenvalues -- 0.76676 0.77130 0.78125 0.78690 0.79109 Alpha virt. eigenvalues -- 0.80044 0.80149 0.80780 0.81316 0.81660 Alpha virt. eigenvalues -- 0.82669 0.82968 0.83382 0.83646 0.84054 Alpha virt. eigenvalues -- 0.84740 0.84833 0.85520 0.86066 0.86175 Alpha virt. eigenvalues -- 0.86923 0.87323 0.87703 0.88155 0.89536 Alpha virt. eigenvalues -- 0.90376 0.90829 0.91188 0.91493 0.92995 Alpha virt. eigenvalues -- 0.93831 0.94468 0.94946 0.96215 0.97119 Alpha virt. eigenvalues -- 0.97519 0.98773 0.99740 1.00453 1.01713 Alpha virt. eigenvalues -- 1.02878 1.04169 1.06054 1.06581 1.08345 Alpha virt. eigenvalues -- 1.09127 1.10225 1.10880 1.11089 1.11667 Alpha virt. eigenvalues -- 1.14000 1.14643 1.15604 1.17258 1.17763 Alpha virt. eigenvalues -- 1.18165 1.18944 1.19734 1.20260 1.20790 Alpha virt. eigenvalues -- 1.21516 1.21775 1.23657 1.24754 1.25058 Alpha virt. eigenvalues -- 1.26649 1.26838 1.27474 1.28205 1.28737 Alpha virt. eigenvalues -- 1.31456 1.31686 1.32787 1.32887 1.33348 Alpha virt. eigenvalues -- 1.33610 1.34002 1.34247 1.34912 1.35458 Alpha virt. eigenvalues -- 1.36116 1.36805 1.39048 1.39689 1.40610 Alpha virt. eigenvalues -- 1.41219 1.41338 1.42834 1.43744 1.44378 Alpha virt. eigenvalues -- 1.45776 1.46941 1.48082 1.48339 1.48416 Alpha virt. eigenvalues -- 1.49676 1.52633 1.52976 1.53990 1.54422 Alpha virt. eigenvalues -- 1.55062 1.55868 1.57512 1.58719 1.61119 Alpha virt. eigenvalues -- 1.61969 1.62221 1.65369 1.67880 1.68389 Alpha virt. eigenvalues -- 1.68952 1.71047 1.72296 1.73090 1.73334 Alpha virt. eigenvalues -- 1.73754 1.75228 1.75877 1.77541 1.77779 Alpha virt. eigenvalues -- 1.78030 1.78704 1.79886 1.80440 1.80648 Alpha virt. eigenvalues -- 1.81515 1.81844 1.82380 1.83202 1.84075 Alpha virt. eigenvalues -- 1.85239 1.85851 1.86682 1.87549 1.88379 Alpha virt. eigenvalues -- 1.89320 1.89508 1.90193 1.90720 1.91314 Alpha virt. eigenvalues -- 1.92064 1.92177 1.92313 1.92691 1.93112 Alpha virt. eigenvalues -- 1.93542 1.95024 1.96713 1.97203 1.97681 Alpha virt. eigenvalues -- 1.98392 1.99272 2.00918 2.01232 2.02027 Alpha virt. eigenvalues -- 2.02828 2.03980 2.04502 2.05153 2.05735 Alpha virt. eigenvalues -- 2.06484 2.07107 2.08069 2.09556 2.09906 Alpha virt. eigenvalues -- 2.10355 2.11819 2.12881 2.13629 2.13983 Alpha virt. eigenvalues -- 2.16694 2.17139 2.19845 2.20695 2.21288 Alpha virt. eigenvalues -- 2.21953 2.24008 2.25582 2.26317 2.26631 Alpha virt. eigenvalues -- 2.26963 2.28226 2.28457 2.29509 2.30455 Alpha virt. eigenvalues -- 2.31083 2.31441 2.32324 2.32679 2.34880 Alpha virt. eigenvalues -- 2.35672 2.35826 2.36739 2.36791 2.37941 Alpha virt. eigenvalues -- 2.39314 2.40362 2.40989 2.41153 2.42687 Alpha virt. eigenvalues -- 2.43298 2.44173 2.44785 2.45866 2.47653 Alpha virt. eigenvalues -- 2.48045 2.48846 2.49048 2.50246 2.50809 Alpha virt. eigenvalues -- 2.52493 2.53655 2.54648 2.55276 2.55954 Alpha virt. eigenvalues -- 2.57035 2.57788 2.58595 2.58998 2.60336 Alpha virt. eigenvalues -- 2.61415 2.61833 2.63587 2.64051 2.64803 Alpha virt. eigenvalues -- 2.65789 2.66170 2.66458 2.66839 2.67671 Alpha virt. eigenvalues -- 2.68331 2.71650 2.72029 2.72858 2.74430 Alpha virt. eigenvalues -- 2.74979 2.76468 2.77879 2.78765 2.79060 Alpha virt. eigenvalues -- 2.79645 2.81648 2.83027 2.83561 2.85769 Alpha virt. eigenvalues -- 2.86351 2.86712 2.87227 2.87820 2.91030 Alpha virt. eigenvalues -- 2.93199 2.94565 2.94927 2.96777 2.98358 Alpha virt. eigenvalues -- 2.98965 3.01697 3.05542 3.07017 3.09562 Alpha virt. eigenvalues -- 3.10097 3.10622 3.12441 3.13042 3.15397 Alpha virt. eigenvalues -- 3.17215 3.21843 3.22443 3.24512 3.25799 Alpha virt. eigenvalues -- 3.30073 3.31032 3.31826 3.33648 3.38574 Alpha virt. eigenvalues -- 3.41678 3.41962 3.43180 3.45953 3.49285 Alpha virt. eigenvalues -- 3.49836 3.50621 3.50689 3.51484 3.55282 Alpha virt. eigenvalues -- 3.55640 3.57695 3.64580 3.80547 3.86053 Alpha virt. eigenvalues -- 3.88969 4.01444 4.13135 4.14339 4.14690 Alpha virt. eigenvalues -- 4.17900 4.18174 4.20908 4.22589 4.23322 Alpha virt. eigenvalues -- 4.27481 4.31020 4.31772 4.34625 4.38448 Alpha virt. eigenvalues -- 4.41830 4.45614 4.46687 4.50874 4.52294 Alpha virt. eigenvalues -- 4.53460 4.56851 4.61334 4.71195 4.74418 Alpha virt. eigenvalues -- 4.76229 4.83344 4.95544 5.00260 5.34248 Alpha virt. eigenvalues -- 5.76380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.363830 -0.000020 0.000000 -0.000372 -0.000003 -0.000002 2 F -0.000020 9.157852 0.000000 0.000019 0.000062 -0.000000 3 F 0.000000 0.000000 9.130328 0.000000 -0.000000 -0.000000 4 O -0.000372 0.000019 0.000000 8.260589 -0.005734 0.001754 5 N -0.000003 0.000062 -0.000000 -0.005734 6.763963 0.257977 6 N -0.000002 -0.000000 -0.000000 0.001754 0.257977 6.843352 7 N -0.000000 -0.000000 0.000000 -0.000220 -0.083121 -0.059690 8 N -0.075210 0.000000 -0.000000 -0.016589 -0.000253 0.000011 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000634 -0.115424 0.441735 11 C -0.000000 -0.000003 -0.000000 0.002226 0.353843 -0.103168 12 C 0.000086 -0.006239 0.000000 -0.053989 0.235105 -0.050511 13 C 0.003863 0.000988 -0.000033 0.224249 -0.054233 -0.002077 14 C -0.062971 -0.005284 0.000000 -0.054446 0.003930 -0.000028 15 C -0.001705 -0.000226 -0.000000 -0.005299 -0.000087 0.000000 16 C 0.282089 0.000284 -0.000000 -0.003553 0.000065 -0.000102 17 C 0.310020 0.000000 0.000000 -0.000044 0.000000 -0.000001 18 C -0.088183 0.000000 -0.000000 0.000402 0.000008 -0.000087 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002446 -0.000000 0.000000 0.000074 -0.000004 0.000208 21 C 0.000220 -0.000000 0.000000 0.000000 -0.000000 0.000000 22 C 0.000005 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 0.000001 -0.000007 25 C 0.000031 0.000000 0.000000 -0.000085 0.000132 -0.006312 26 C -0.000171 -0.055558 0.003227 -0.049285 -0.002388 0.000029 27 C 0.000002 0.003027 -0.033314 -0.008480 0.000541 0.000028 28 C 0.000000 -0.000081 0.260521 0.000499 -0.000002 0.000001 29 C 0.000000 0.002991 -0.039109 -0.000006 0.000009 0.000000 30 C -0.000000 -0.040630 0.003163 -0.000075 -0.000011 0.000000 31 C -0.000002 0.249817 0.000145 0.002302 -0.000547 -0.000008 32 H -0.000000 -0.000000 0.000000 0.000004 0.005262 -0.050689 33 H 0.000000 -0.000062 -0.000002 0.000075 -0.048707 0.002792 34 H 0.000612 0.000002 0.000000 0.287021 -0.001795 0.005204 35 H -0.003073 0.012695 -0.000000 0.003438 -0.000040 -0.000003 36 H -0.031266 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H -0.000066 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 0.000068 40 H -0.000010 -0.000000 -0.000000 0.000074 -0.000914 0.018674 41 H 0.000001 -0.000016 -0.000809 0.012325 -0.000070 0.000002 42 H -0.000000 -0.000020 -0.000859 0.000000 0.000000 0.000000 43 H 0.000000 -0.000194 -0.000020 0.000000 0.000000 0.000000 44 H 0.000031 0.013155 -0.000000 0.003065 -0.032181 0.003200 45 H -0.000187 0.000105 -0.000000 -0.001789 -0.032301 0.001906 46 H 0.000399 -0.000007 0.000000 0.011472 -0.000002 -0.000000 47 H 0.002176 -0.000003 0.000000 0.000110 0.000001 0.000000 48 H -0.000232 0.000160 -0.000000 0.000133 -0.000001 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.075210 -0.000000 0.000000 -0.000000 0.000086 2 F -0.000000 0.000000 0.000000 0.000000 -0.000003 -0.006239 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000220 -0.016589 -0.000000 0.000634 0.002226 -0.053989 5 N -0.083121 -0.000253 0.000000 -0.115424 0.353843 0.235105 6 N -0.059690 0.000011 0.000000 0.441735 -0.103168 -0.050511 7 N 6.742636 -0.000000 -0.000000 0.442373 0.505914 0.006080 8 N -0.000000 6.979183 -0.000000 0.000017 -0.000014 -0.009686 9 N -0.000000 -0.000000 6.709392 -0.000000 -0.000000 0.000000 10 C 0.442373 0.000017 -0.000000 4.726631 -0.128306 0.009384 11 C 0.505914 -0.000014 -0.000000 -0.128306 4.744012 -0.037564 12 C 0.006080 -0.009686 0.000000 0.009384 -0.037564 5.082890 13 C -0.000047 0.000751 -0.000000 0.000293 -0.003533 0.324919 14 C -0.000001 -0.058800 0.000000 0.000006 0.000154 -0.072815 15 C 0.000000 -0.000205 -0.000000 0.000000 -0.000001 0.004637 16 C -0.000000 0.416914 0.000000 0.000000 -0.000009 -0.005200 17 C -0.000000 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-0.000062 -0.000015 -0.000015 35 H 0.000001 -0.000078 0.000154 0.005025 -0.002927 -0.004093 36 H 0.000000 -0.000000 -0.000002 -0.000000 0.000001 -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 0.000015 0.000379 -0.000001 -0.000000 -0.000000 41 H 0.000013 -0.000017 -0.000014 -0.000008 0.000001 -0.000010 42 H -0.004391 0.000000 0.000000 -0.000000 0.000000 0.000000 43 H 0.518779 0.000011 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000011 0.555292 -0.024899 -0.000014 0.000002 -0.000006 45 H -0.000000 -0.024899 0.533044 -0.000004 -0.000006 -0.000003 46 H 0.000000 -0.000014 -0.000004 0.535258 -0.027434 -0.025745 47 H -0.000000 0.000002 -0.000006 -0.027434 0.570727 -0.027145 48 H -0.000001 -0.000006 -0.000003 -0.025745 -0.027145 0.559493 Mulliken charges: 1 1 S 0.297647 2 F -0.332814 3 F -0.323237 4 O -0.610496 5 N -0.243083 6 N -0.304255 7 N -0.482909 8 N -0.532101 9 N -0.475414 10 C 0.211123 11 C 0.262337 12 C -0.123066 13 C 0.315779 14 C -0.139286 15 C -0.376018 16 C 0.080240 17 C -0.411938 18 C 0.307868 19 C 0.255356 20 C 0.067488 21 C -0.151450 22 C -0.132800 23 C 0.072951 24 C -0.135557 25 C -0.131420 26 C -0.055894 27 C -0.208354 28 C 0.426384 29 C -0.208977 30 C -0.199948 31 C 0.361006 32 H 0.152773 33 H 0.158073 34 H 0.364011 35 H 0.147219 36 H 0.184300 37 H 0.129232 38 H 0.165648 39 H 0.168701 40 H 0.165476 41 H 0.197656 42 H 0.167780 43 H 0.167658 44 H 0.155724 45 H 0.167878 46 H 0.159011 47 H 0.130723 48 H 0.138975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297647 2 F -0.332814 3 F -0.323237 4 O -0.246486 5 N -0.243083 6 N -0.304255 7 N -0.482909 8 N -0.532101 9 N -0.475414 10 C 0.363896 11 C 0.420410 12 C 0.200536 13 C 0.315779 14 C 0.007933 15 C 0.052691 16 C 0.080240 17 C -0.227638 18 C 0.307868 19 C 0.255356 20 C 0.067488 21 C -0.022218 22 C 0.032849 23 C 0.072951 24 C 0.033144 25 C 0.034056 26 C -0.055894 27 C -0.010698 28 C 0.426384 29 C -0.041197 30 C -0.032289 31 C 0.361006 Electronic spatial extent (au): = 98648.9925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0108 Y= 0.6072 Z= -3.3045 Tot= 8.6868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.4408 YY= -170.2704 ZZ= -241.4277 XY= -61.9841 XZ= -64.1197 YZ= -24.6222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6055 YY= 33.7759 ZZ= -37.3814 XY= -61.9841 XZ= -64.1197 YZ= -24.6222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -296.4529 YYY= -4444.4303 ZZZ= -4054.5793 XYY= -614.2876 XXY= -1694.0157 XXZ= -1208.8508 XZZ= -773.0494 YZZ= -1906.3670 YYZ= -1245.6887 XYZ= -397.1556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4772.9505 YYYY= -80003.1668 ZZZZ= -61440.4524 XXXY= -2587.3848 XXXZ= -3000.3499 YYYX= -7334.5880 YYYZ= -25669.9689 ZZZX= -10579.5703 ZZZY= -29172.0981 XXYY= -16039.2838 XXZZ= -10912.9783 YYZZ= -23925.7358 XXYZ= -8897.7089 YYXZ= -3436.1451 ZZXY= -4574.2216 N-N= 3.153404988296D+03 E-N=-1.050933456631D+04 KE= 1.783693322216D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\09-Mar-2024\0\\# m06l/6-31g(d,p) nosymm opt=(vtight, maxcycles =500) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IO p(3/175=0) IOp(3/176=1581000)\\gaussian input\\0,1\S,-3.1322469895,7.2 068712117,6.3846543593\F,-1.9574574327,11.0689274793,3.1116815642\F,2. 0230831047,9.5292863522,-0.2413921433\O,0.8667876941,8.0998411615,4.17 08637988\N,1.4659132243,10.549755783,5.2287419385\N,2.2966654992,9.889 6802943,6.0795203843\N,3.471241422,11.3150687076,4.750761553\N,-0.5831 43988,7.4835438772,6.4489478376\N,3.9646208979,5.6440230115,12.2768181 821\C,3.4773508083,10.3958874149,5.7490852379\C,2.1887670938,11.374247 9087,4.4409264865\C,0.0727297122,10.1824147967,5.1565619555\C,-0.15884 49074,9.0586094261,4.1028949002\C,-1.5461581071,8.3808286937,4.3331361 442\C,-1.8389696801,7.3540795072,3.2369262966\C,-1.611757543,7.7330418 235,5.6892836858\C,-2.2804935482,6.6414730008,7.7635446924\C,-0.933223 1125,6.8753287066,7.6335007969\C,3.1321183953,5.8499353121,11.48296493 03\C,0.10967978,6.5897889869,8.6191288186\C,-0.112958991,5.6988513509, 9.679252786\C,0.8723046425,5.4541828611,10.6198500821\C,2.1144596019,6 .0999851536,10.5167718994\C,2.3454857477,6.9896582122,9.4569586955\C,1 .3548605729,7.2305992563,8.5190528278\C,-0.0737313653,9.6746461273,2.7 135753803\C,0.9410237242,9.3001011491,1.8317784656\C,1.0366051685,9.90 74043023,0.5879636366\C,0.1522651892,10.8923021953,0.1725683285\C,-0.8 638772744,11.2752713981,1.0418308044\C,-0.9571835113,10.6655301837,2.2 819453358\H,4.3796419051,10.0893642947,6.2598013235\H,1.7362236639,11. 9933840109,3.6768955512\H,0.8824659317,7.782806815,5.0893415423\H,-2.3 165439025,9.1608366637,4.2992790023\H,-2.8111098512,6.2099267828,8.600 3807024\H,-1.0632370214,5.1773739638,9.7566273679\H,0.6964737997,4.759 7469981,11.4348399647\H,3.3042033573,7.4922029407,9.3799311649\H,1.535 4431148,7.9355997219,7.7105305418\H,1.6562514569,8.5445265217,2.131510 1903\H,0.2628564904,11.3444140834,-0.8063058004\H,-1.5842486405,12.039 5220456,0.772573178\H,-0.5221758774,11.0647592131,4.9110272981\H,-0.20 80505374,9.8410093914,6.1531843715\H,-1.0279176221,6.6229574745,3.1881 992057\H,-2.7747363137,6.8237486347,3.4306487919\H,-1.920814782,7.8396 637982,2.2613949424\\Version=ES64L-G16RevA.03\HF=-1795.2760729\RMSD=4. 798e-09\RMSF=3.671e-06\Dipole=-3.1516831,0.2388788,-1.3000855\Quadrupo le=2.6806001,25.1115844,-27.7921845,-46.0836661,-47.6714527,-18.305970 9\PG=C01 [X(C22H17F2N5O1S1)]\\@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 12 hours 57 minutes 57.8 seconds. Elapsed time: 0 days 3 hours 14 minutes 48.4 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 12:30:16 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/6=500,7=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=1,124=31,140=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; 1/6=500,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-54107.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-3.1322469895,7.2068712117,6.3846543593 F,0,-1.9574574327,11.0689274793,3.1116815642 F,0,2.0230831047,9.5292863522,-0.2413921433 O,0,0.8667876941,8.0998411615,4.1708637988 N,0,1.4659132243,10.549755783,5.2287419385 N,0,2.2966654992,9.8896802943,6.0795203843 N,0,3.471241422,11.3150687076,4.750761553 N,0,-0.583143988,7.4835438772,6.4489478376 N,0,3.9646208979,5.6440230115,12.2768181821 C,0,3.4773508083,10.3958874149,5.7490852379 C,0,2.1887670938,11.3742479087,4.4409264865 C,0,0.0727297122,10.1824147967,5.1565619555 C,0,-0.1588449074,9.0586094261,4.1028949002 C,0,-1.5461581071,8.3808286937,4.3331361442 C,0,-1.8389696801,7.3540795072,3.2369262966 C,0,-1.611757543,7.7330418235,5.6892836858 C,0,-2.2804935482,6.6414730008,7.7635446924 C,0,-0.9332231125,6.8753287066,7.6335007969 C,0,3.1321183953,5.8499353121,11.4829649303 C,0,0.10967978,6.5897889869,8.6191288186 C,0,-0.112958991,5.6988513509,9.679252786 C,0,0.8723046425,5.4541828611,10.6198500821 C,0,2.1144596019,6.0999851536,10.5167718994 C,0,2.3454857477,6.9896582122,9.4569586955 C,0,1.3548605729,7.2305992563,8.5190528278 C,0,-0.0737313653,9.6746461273,2.7135753803 C,0,0.9410237242,9.3001011491,1.8317784656 C,0,1.0366051685,9.9074043023,0.5879636366 C,0,0.1522651892,10.8923021953,0.1725683285 C,0,-0.8638772744,11.2752713981,1.0418308044 C,0,-0.9571835113,10.6655301837,2.2819453358 H,0,4.3796419051,10.0893642947,6.2598013235 H,0,1.7362236639,11.9933840109,3.6768955512 H,0,0.8824659317,7.782806815,5.0893415423 H,0,-2.3165439025,9.1608366637,4.2992790023 H,0,-2.8111098512,6.2099267828,8.6003807024 H,0,-1.0632370214,5.1773739638,9.7566273679 H,0,0.6964737997,4.7597469981,11.4348399647 H,0,3.3042033573,7.4922029407,9.3799311649 H,0,1.5354431148,7.9355997219,7.7105305418 H,0,1.6562514569,8.5445265217,2.1315101903 H,0,0.2628564904,11.3444140834,-0.8063058004 H,0,-1.5842486405,12.0395220456,0.772573178 H,0,-0.5221758774,11.0647592131,4.9110272981 H,0,-0.2080505374,9.8410093914,6.1531843715 H,0,-1.0279176221,6.6229574745,3.1881992057 H,0,-2.7747363137,6.8237486347,3.4306487919 H,0,-1.920814782,7.8396637982,2.2613949424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7528 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7165 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3608 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3431 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9718 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.36 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3502 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4426 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3264 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.357 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3207 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3028 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3768 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1686 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5578 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0921 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5611 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5222 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5302 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5043 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0968 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.093 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0929 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0928 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3736 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0808 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4631 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4254 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4026 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.404 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.384 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0867 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4038 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0851 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4029 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3853 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0852 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0878 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3956 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3959 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3875 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0827 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3873 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.391 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0839 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3851 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.2621 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.2603 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.5335 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 119.8428 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 130.0413 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.6924 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9646 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6752 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.9602 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.1297 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9084 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.8324 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.4977 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.666 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 111.1677 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.3651 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4223 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4745 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 110.7385 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.5555 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 110.5417 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1915 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.2237 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 110.2158 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 108.4863 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 111.1015 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 110.837 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 111.0183 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 108.1117 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.3969 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.702 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.6634 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 109.8013 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 111.2506 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.8355 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5816 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.2406 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0432 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.3328 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 121.6501 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 125.007 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.767 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.6565 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.5237 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9574 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 118.9833 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 127.0237 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.3325 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.6759 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.9857 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.8637 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 119.8309 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.2953 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9147 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.548 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.5355 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0844 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.382 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.5336 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 120.2656 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.5243 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2092 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.436 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.7367 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8165 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5812 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.2837 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.0853 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9381 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.5185 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.5387 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.7464 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.892 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.3614 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2951 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.0992 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.6057 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.179 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.6177 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2033 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.1499 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7074 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.1411 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.8771 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 179.9444 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.306 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.2025 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.1622 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) 177.7371 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 55.8552 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -66.2172 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) 173.3509 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 1.1316 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 173.2372 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -1.4012 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.2825 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -172.4488 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 8.2348 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.8738 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 148.871 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 31.7904 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 81.392 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -40.8632 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -157.9438 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.5561 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 178.9851 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.2398 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.772 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.9715 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) -179.7473 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.6907 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.5439 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.8302 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -177.1527 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 40.8933 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 162.9513 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -75.2023 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 162.5034 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -75.4386 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 46.4078 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -77.1925 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 44.8656 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 166.712 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.4149 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.6596 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.5427 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 175.3203 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -61.6052 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 56.2778 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.0365 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.111 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -64.0059 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -3.35 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.2895 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 115.5058 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.8547 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -123.1912 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4483 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 55.6567 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 175.8824 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -63.88 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -67.7761 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 52.4497 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 172.6873 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 174.3427 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -65.4315 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 54.8061 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 166.1533 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -15.0838 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -70.5192 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 108.2437 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 47.9983 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -133.2388 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5814 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 177.2085 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) -177.9147 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.1248 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) -164.2939 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) 16.597 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) 18.0151 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) -161.094 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) -178.8272 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) 2.3361 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) 0.2879 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) -178.5488 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) 178.8696 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0719 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) -0.2605 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.0582 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) -0.1433 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) -179.6606 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) 178.6996 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) -0.8178 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) -179.955 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) -0.0314 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) -0.4328 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) 179.4908 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9809 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) -0.3501 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) 0.0575 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.7265 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0903 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) 178.8871 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) -179.5764 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) -0.7797 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -177.5218 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.6924 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0281 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.1861 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -2.1357 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.3884 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.5834 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0594 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9516 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.1069 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.7455 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.0991 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9402 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0311 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.0958 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8134 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.008 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.9827 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.8997 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.075 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.6005 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.07 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.3749 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.9054 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 -3.132247 7.206871 6.384654 2 9 0 -1.957457 11.068927 3.111682 3 9 0 2.023083 9.529286 -0.241392 4 8 0 0.866788 8.099841 4.170864 5 7 0 1.465913 10.549756 5.228742 6 7 0 2.296665 9.889680 6.079520 7 7 0 3.471241 11.315069 4.750762 8 7 0 -0.583144 7.483544 6.448948 9 7 0 3.964621 5.644023 12.276818 10 6 0 3.477351 10.395887 5.749085 11 6 0 2.188767 11.374248 4.440926 12 6 0 0.072730 10.182415 5.156562 13 6 0 -0.158845 9.058609 4.102895 14 6 0 -1.546158 8.380829 4.333136 15 6 0 -1.838970 7.354080 3.236926 16 6 0 -1.611758 7.733042 5.689284 17 6 0 -2.280494 6.641473 7.763545 18 6 0 -0.933223 6.875329 7.633501 19 6 0 3.132118 5.849935 11.482965 20 6 0 0.109680 6.589789 8.619129 21 6 0 -0.112959 5.698851 9.679253 22 6 0 0.872305 5.454183 10.619850 23 6 0 2.114460 6.099985 10.516772 24 6 0 2.345486 6.989658 9.456959 25 6 0 1.354861 7.230599 8.519053 26 6 0 -0.073731 9.674646 2.713575 27 6 0 0.941024 9.300101 1.831778 28 6 0 1.036605 9.907404 0.587964 29 6 0 0.152265 10.892302 0.172568 30 6 0 -0.863877 11.275271 1.041831 31 6 0 -0.957184 10.665530 2.281945 32 1 0 4.379642 10.089364 6.259801 33 1 0 1.736224 11.993384 3.676896 34 1 0 0.882466 7.782807 5.089342 35 1 0 -2.316544 9.160837 4.299279 36 1 0 -2.811110 6.209927 8.600381 37 1 0 -1.063237 5.177374 9.756627 38 1 0 0.696474 4.759747 11.434840 39 1 0 3.304203 7.492203 9.379931 40 1 0 1.535443 7.935600 7.710531 41 1 0 1.656251 8.544527 2.131510 42 1 0 0.262856 11.344414 -0.806306 43 1 0 -1.584249 12.039522 0.772573 44 1 0 -0.522176 11.064759 4.911027 45 1 0 -0.208051 9.841009 6.153184 46 1 0 -1.027918 6.622957 3.188199 47 1 0 -2.774736 6.823749 3.430649 48 1 0 -1.920815 7.839664 2.261395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196918 0.000000 3 F 8.710656 5.427550 0.000000 4 O 4.657311 4.232458 4.779993 0.000000 5 N 5.801214 4.058442 5.592331 2.734984 0.000000 6 N 6.063305 5.319422 6.337087 2.981785 1.360027 7 N 7.946883 5.676085 5.496160 4.178175 2.198979 8 N 2.564880 5.087343 7.465797 2.769800 3.884481 9 N 9.355513 12.186071 13.250299 9.018543 8.943441 10 C 7.366176 6.078324 6.225087 3.818069 2.083342 11 C 7.032659 4.364778 5.035419 3.541511 1.350170 12 C 4.542460 3.014813 5.776536 2.437056 1.442605 13 C 4.180488 2.873828 4.884176 1.405624 2.476063 14 C 2.846503 2.981106 5.914791 2.434665 3.818236 15 C 3.406234 3.718847 5.634330 2.957959 5.010182 16 C 1.752793 4.229855 7.184113 2.929732 4.197384 17 C 1.716537 6.430127 9.536207 4.993954 5.977915 18 C 2.550538 6.251574 8.820271 4.090150 5.004012 19 C 8.190013 11.100453 12.338077 7.978761 7.998741 20 C 3.985443 7.393762 9.529459 4.758207 5.386597 21 C 4.716418 8.681756 10.846848 6.088268 6.769871 22 C 6.086480 9.793136 11.657502 6.970578 7.441860 23 C 6.769603 9.803380 11.291880 6.769539 6.941493 24 C 6.284249 8.684371 10.030537 5.600165 5.596942 25 C 4.968939 7.412414 9.081623 4.461003 4.674963 26 C 5.377848 2.377169 3.626237 2.342707 3.076099 27 C 6.457695 3.628787 2.349769 2.630106 3.657391 28 C 7.633730 4.084446 1.343109 4.016627 4.704651 29 C 7.934761 3.622225 2.351411 4.928970 5.235256 30 C 7.088240 2.350059 3.609663 4.782197 4.846083 31 C 5.790116 1.360786 4.066973 3.671191 3.816859 32 H 8.046914 7.143461 6.937764 4.545548 3.124877 33 H 7.344703 3.849333 4.637569 4.019900 2.136670 34 H 4.257635 4.772305 5.724327 0.971781 2.831228 35 H 2.971892 2.275992 6.291726 3.357946 4.135212 36 H 2.450810 7.380002 10.609643 6.059647 6.963834 37 H 4.446331 8.925544 11.332471 6.592918 7.467318 38 H 6.793519 10.776088 12.682381 7.996911 8.522435 39 H 7.104998 8.931348 9.917703 5.783131 5.473601 40 H 4.906763 6.570199 8.124697 3.606011 3.605263 41 H 6.542803 4.515775 2.595185 2.231583 3.694593 42 H 8.964145 4.511797 2.590794 5.971951 6.204887 43 H 7.566126 2.559837 4.510238 5.751265 5.601815 44 H 4.885422 2.301672 5.948399 3.356755 2.078141 45 H 3.942485 3.717384 6.779804 2.848954 2.039380 46 H 3.871238 4.542747 5.432996 2.595520 5.079641 47 H 3.000124 4.334885 6.619886 3.928998 5.924473 48 H 4.343876 3.339532 4.967202 3.388878 5.255442 6 7 8 9 10 6 N 0.000000 7 N 2.275294 0.000000 8 N 3.770845 5.831163 0.000000 9 N 7.695075 9.436403 7.617747 0.000000 10 C 1.326443 1.357049 5.045708 8.088816 0.000000 11 C 2.213724 1.320697 5.182009 9.868654 2.080605 12 C 2.425580 3.605199 3.063386 9.297412 3.462383 13 C 3.259948 4.323062 2.857416 9.771151 4.209534 14 C 4.482609 5.827390 2.491822 10.047929 5.594731 15 C 5.622552 6.795548 3.451223 10.877757 6.620181 16 C 4.480976 6.288769 1.302837 8.880068 5.743984 17 C 5.859793 8.000113 2.306132 7.769556 7.162852 18 C 4.683306 6.886275 1.376825 6.860422 5.949665 19 C 6.798142 8.677860 6.466311 1.168616 7.325452 20 C 4.703382 6.970841 2.447139 5.397568 5.836501 21 C 6.027222 8.287244 3.720359 4.834978 7.099203 22 C 6.505155 8.691988 4.861385 3.513403 7.411549 23 C 5.838167 7.892074 5.073312 2.593986 6.560723 24 C 4.451921 6.490362 4.227165 3.519082 5.160605 25 C 3.729481 5.946594 2.846959 4.842404 4.711341 26 C 4.122452 4.405445 4.360440 11.135970 4.727017 27 C 4.497630 4.356898 5.190493 11.472049 4.793641 28 C 5.634293 5.023730 6.545978 12.781980 5.730011 29 C 6.363630 5.670466 7.180070 13.732857 6.511541 30 C 6.106325 5.705349 6.610062 13.462923 6.463577 31 C 5.060736 5.111546 5.256315 12.220359 5.635500 32 H 2.100278 2.145867 5.608504 7.492516 1.081164 33 H 3.242263 2.150253 5.779481 10.919652 3.142847 34 H 2.723845 4.392410 2.021410 8.107644 3.741240 35 H 4.998217 6.192173 3.230954 10.745331 6.098894 36 H 6.781201 8.963815 3.348820 7.729616 8.074459 37 H 6.856814 9.126417 4.060745 5.643446 7.994386 38 H 7.586585 9.764655 5.823711 3.488790 8.475091 39 H 4.201874 6.005948 4.868491 3.499125 4.652355 40 H 2.656706 4.891662 2.506862 5.657138 3.697471 41 H 4.219757 4.222626 4.978036 10.801332 4.453177 42 H 7.325792 6.416821 8.262006 14.743326 7.362461 43 H 6.917153 6.473700 7.347134 14.284258 7.286082 44 H 3.269871 4.004463 3.897951 10.186786 4.140766 45 H 2.506272 4.204382 2.405372 8.516148 3.748782 46 H 5.484895 6.685801 3.401605 10.415697 6.410194 47 H 6.491192 7.805568 3.787946 11.183264 7.564649 48 H 6.047131 6.881109 4.410418 11.822347 6.916535 11 12 13 14 15 11 C 0.000000 12 C 2.531840 0.000000 13 C 3.314774 1.557812 0.000000 14 C 4.787676 2.558230 1.561101 0.000000 15 C 5.816703 3.916513 2.545220 1.530238 0.000000 16 C 5.409322 3.020053 2.526799 1.504349 2.491846 17 C 7.308436 4.987212 4.872812 3.915649 4.603588 18 C 6.338740 4.252527 4.222743 3.678944 4.514360 19 C 8.999903 8.255520 8.694335 8.911327 9.745323 20 C 6.683639 4.989759 5.153984 4.931466 5.774901 21 C 8.059040 6.371150 6.510441 6.150449 6.871860 22 C 8.657906 7.269320 7.518369 7.344181 8.091241 23 C 8.046072 7.040365 7.420188 7.539212 8.378455 24 C 6.664065 5.818292 6.262446 6.582842 7.505416 25 C 5.873358 4.654398 5.013519 5.221191 6.173869 26 C 3.315311 2.499493 1.522154 2.542633 2.962261 27 C 3.559017 3.547759 2.534955 3.645261 3.672847 28 C 4.280704 4.677262 3.808451 4.798689 4.669625 29 C 4.753787 5.034924 4.348182 5.148055 5.086681 30 C 4.569714 4.359195 3.844577 4.435763 4.598369 31 C 3.880784 3.091528 2.556442 3.126361 3.557421 32 H 3.123966 4.446941 5.129577 6.461133 7.435771 33 H 1.082529 2.869884 3.519327 4.924961 5.873562 34 H 3.876250 2.533438 1.919656 2.612985 3.319859 35 H 5.021661 2.736272 2.169028 1.096838 2.149661 36 H 8.304820 5.996422 5.947847 4.951999 5.569631 37 H 8.788257 6.892130 6.917124 6.317404 6.917103 38 H 9.741324 8.319324 8.542202 8.281052 8.964643 39 H 6.380301 5.959573 6.503341 7.055905 8.012978 40 H 4.789723 3.702764 4.140869 4.593614 5.633646 41 H 3.691111 3.786972 2.728592 3.889650 3.854307 42 H 5.589586 6.078008 5.431665 6.202357 6.057076 43 H 5.304249 5.041208 4.691339 5.105399 5.300122 44 H 2.768752 1.092123 2.193108 2.930184 4.278517 45 H 3.320750 1.090253 2.195053 2.689839 4.165247 46 H 5.872916 4.213741 2.743056 2.160918 1.093032 47 H 6.809117 4.729427 3.505625 2.179079 1.092904 48 H 5.842286 4.224298 2.825153 2.173784 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.437476 0.000000 18 C 2.230709 1.373586 0.000000 19 C 7.721217 6.614906 5.691819 0.000000 20 C 3.585299 2.539217 1.463093 4.228957 0.000000 21 C 4.722730 3.042479 2.498406 3.715741 1.402569 22 C 5.972792 4.416817 3.768006 2.451193 2.423651 23 C 6.313178 5.214315 4.266472 1.425371 2.803587 24 C 5.514324 4.938478 3.753399 2.454070 2.420885 25 C 4.130480 3.759476 2.479062 3.721512 1.403969 26 C 3.871717 6.290638 5.725432 10.089999 6.665249 27 C 4.883924 7.254814 6.561426 10.480932 7.355613 28 C 6.145335 8.553269 7.919173 11.813352 8.738729 29 C 6.597488 9.033869 8.542826 12.736956 9.479336 30 C 5.891140 8.286153 7.925555 12.426566 8.961975 31 C 4.542897 6.927634 6.557846 11.161143 7.609846 32 H 6.463328 7.648961 6.359529 6.841821 6.003835 33 H 5.780069 7.840770 6.998226 10.031211 7.501343 34 H 2.565844 4.296314 3.254687 7.048074 3.805245 35 H 2.113631 4.283647 4.272489 9.604964 5.581931 36 H 3.497544 1.080778 2.214515 6.615198 2.945447 37 H 4.834832 2.756389 2.721694 4.586239 2.159758 38 H 6.868758 5.087400 4.645619 2.668931 3.409048 39 H 6.151874 5.875822 4.624536 2.673838 3.405606 40 H 3.745843 4.029758 2.687828 4.596806 2.160916 41 H 4.898586 7.130174 6.305831 9.843206 6.949970 42 H 7.664781 10.100922 9.624638 13.764016 10.557876 43 H 6.536098 8.859874 8.611914 13.238867 9.702444 44 H 3.590712 5.549234 5.013198 9.150881 5.845906 45 H 2.574709 4.138274 3.393004 7.449293 4.092954 46 H 2.797960 4.743741 4.453467 9.311638 5.548894 47 H 2.698289 4.364801 4.588877 10.033895 5.940953 48 H 3.443444 5.642578 5.546603 10.701799 6.790131 21 22 23 24 25 21 C 0.000000 22 C 1.383955 0.000000 23 C 2.413243 1.403793 0.000000 24 C 2.785596 2.424925 1.402888 0.000000 25 C 2.418018 2.793182 2.417883 1.385301 0.000000 26 C 8.020545 9.012018 8.857554 7.650816 6.458932 27 C 8.698433 9.593019 9.329888 8.090367 7.012399 28 C 10.083896 10.977109 10.688285 9.427910 8.376679 29 C 10.836020 11.799885 11.568019 10.307315 9.193373 30 C 10.308511 11.341863 11.199490 9.974010 8.785842 31 C 8.949903 10.001291 9.904118 8.712088 7.486375 32 H 7.152113 7.266109 6.258434 4.895690 4.735616 33 H 8.892070 9.576645 9.036544 7.669263 6.802650 34 H 5.138193 6.000760 5.814353 4.673927 3.505854 35 H 6.766480 7.991099 8.225559 7.283557 5.917053 36 H 2.950454 4.268132 5.286386 5.285091 4.289953 37 H 1.086717 2.137311 3.395112 3.872153 3.405073 38 H 2.149229 1.085065 2.156333 3.406429 3.878195 39 H 3.870750 3.406619 2.155497 1.085184 2.146971 40 H 3.405311 3.880892 3.402900 2.144991 1.087816 41 H 8.258111 9.067343 8.746334 7.520296 6.528242 42 H 11.914720 12.869471 12.615251 11.341774 10.250769 43 H 11.031670 12.098356 11.996164 10.787145 9.579773 44 H 7.190021 8.124888 7.938841 6.745030 5.589445 45 H 5.440558 6.353150 6.199211 5.056251 3.854123 46 H 6.620038 7.759273 7.990996 7.128230 5.870678 47 H 6.884439 8.176872 8.639515 7.909527 6.565893 48 H 7.929441 9.129940 9.352068 8.408327 7.089379 26 27 28 29 30 26 C 0.000000 27 C 1.395556 0.000000 28 C 2.409408 1.387454 0.000000 29 C 2.826743 2.431095 1.387312 0.000000 30 C 2.445621 2.789800 2.385139 1.390981 0.000000 31 C 1.395938 2.381226 2.723880 2.394112 1.385054 32 H 5.707911 5.661662 6.586254 7.454517 7.491868 33 H 3.095233 3.360145 3.792397 4.000202 3.770912 34 H 3.183965 3.594068 4.979968 5.863174 5.623999 35 H 2.794399 4.088973 5.057157 5.111040 4.146329 36 H 7.358804 8.333166 9.626790 10.086340 9.304897 37 H 8.414818 9.155172 10.528386 11.224617 10.638222 38 H 10.040414 10.625131 12.011194 12.835231 12.365330 39 H 7.785487 8.113429 9.395419 10.308779 10.060240 40 H 5.530216 6.064233 7.407281 8.214386 7.834647 41 H 2.146814 1.082720 2.150333 3.407562 3.872392 42 H 3.910368 3.405674 2.146549 1.083896 2.165622 43 H 3.412007 3.873415 3.383620 2.166010 1.084211 44 H 2.638619 3.838847 4.739003 4.789322 3.889956 45 H 3.446248 4.504165 5.703092 6.082994 5.349126 46 H 3.232421 3.589388 4.670232 5.358560 5.126191 47 H 3.992147 4.742951 5.667108 5.977922 5.401286 48 H 2.642602 3.241538 3.977720 4.240219 3.795768 31 32 33 34 35 31 C 0.000000 32 H 6.681094 0.000000 33 H 3.311121 4.157446 0.000000 34 H 4.424464 4.349761 4.522485 0.000000 35 H 2.860349 7.038801 4.983534 3.571670 0.000000 36 H 7.950602 8.499133 8.852532 5.333278 5.239460 37 H 9.273725 8.122830 9.552911 5.688374 6.871783 38 H 11.017638 8.291657 10.657968 7.031275 8.908653 39 H 8.866275 4.199646 7.432618 4.935425 7.758232 40 H 6.567743 3.851335 5.725045 2.705616 5.289201 41 H 3.369173 5.181329 3.780110 3.150830 4.567512 42 H 3.389200 8.273629 4.763514 6.915752 6.122770 43 H 2.135244 8.335513 4.411661 6.545135 4.610937 44 H 2.694566 5.176718 2.736018 3.574357 2.686804 45 H 4.028340 4.595647 3.813781 2.560700 2.888831 46 H 4.143512 7.119861 6.059768 2.934137 3.055468 47 H 4.402534 8.357839 6.865459 4.128702 2.535042 48 H 2.985721 7.793854 5.712352 3.982323 2.460705 36 37 38 39 40 36 H 0.000000 37 H 2.336264 0.000000 38 H 4.737122 2.467264 0.000000 39 H 6.296744 4.957305 4.299909 0.000000 40 H 4.760494 4.306676 4.965923 2.472248 0.000000 41 H 8.200851 8.767881 10.089483 7.507512 5.613453 42 H 11.148900 12.303108 13.906528 11.307022 9.261533 43 H 9.836866 11.316968 13.110330 10.893194 8.643489 44 H 6.513060 7.644206 9.154148 6.882982 4.675752 45 H 5.094060 5.955304 7.384665 5.316457 3.015905 46 H 5.713325 6.725712 8.628567 7.606603 5.361467 47 H 5.206172 6.757054 8.965293 8.531958 6.175050 48 H 6.605408 8.000108 10.024379 8.837143 6.453526 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.956061 2.527416 0.000000 44 H 4.338529 5.777749 4.382347 0.000000 45 H 4.618480 7.135579 5.973136 1.771777 0.000000 46 H 3.466090 6.317778 5.956839 4.790983 4.451873 47 H 4.927727 6.900375 5.973853 5.025109 4.806656 48 H 3.648165 5.144170 4.468632 4.402043 4.699465 46 47 48 46 H 0.000000 47 H 1.774958 0.000000 48 H 1.771047 1.768734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363681 0.0799888 0.0657353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3153.4097733934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3153.4049882963 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54107.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. SCF Done: E(RM06L) = -1795.27607291 A.U. after 1 cycles NFock= 1 Conv=0.66D-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 0.12762549D+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. 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 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= 6.72D+02 1.64D+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= 1.75D+02 2.38D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.91D+00 1.28D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.20D-02 8.88D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 5.52D-05 5.73D-04. 120 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 5.78D-08 1.34D-05. 26 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.53D-11 3.44D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.74D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 287.80 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 -- -88.59921 -24.55168 -24.53443 -18.99458 -14.28113 Alpha occ. eigenvalues -- -14.22006 -14.21581 -14.18719 -14.18100 -10.16511 Alpha occ. eigenvalues -- -10.16012 -10.15834 -10.15711 -10.12861 -10.12809 Alpha occ. eigenvalues -- -10.12228 -10.11871 -10.11538 -10.10983 -10.10628 Alpha occ. eigenvalues -- -10.10474 -10.10048 -10.09991 -10.09695 -10.09540 Alpha occ. eigenvalues -- -10.09371 -10.09314 -10.09173 -10.08475 -10.08420 Alpha occ. eigenvalues -- -10.07646 -7.95353 -5.86501 -5.86090 -5.85675 Alpha occ. eigenvalues -- -1.22182 -1.20907 -1.04487 -1.01770 -0.95937 Alpha occ. eigenvalues -- -0.87435 -0.86552 -0.85250 -0.84407 -0.81440 Alpha occ. eigenvalues -- -0.80108 -0.79193 -0.77371 -0.75332 -0.73841 Alpha occ. eigenvalues -- -0.73268 -0.71245 -0.70701 -0.64949 -0.63570 Alpha occ. eigenvalues -- -0.62248 -0.60609 -0.59992 -0.58840 -0.57800 Alpha occ. eigenvalues -- -0.56653 -0.56206 -0.53734 -0.52898 -0.51720 Alpha occ. eigenvalues -- -0.50822 -0.50587 -0.49667 -0.48488 -0.47457 Alpha occ. eigenvalues -- -0.46300 -0.45265 -0.44887 -0.44164 -0.43789 Alpha occ. eigenvalues -- -0.43295 -0.42484 -0.42214 -0.41836 -0.41060 Alpha occ. eigenvalues -- -0.40907 -0.40473 -0.40171 -0.39857 -0.39522 Alpha occ. eigenvalues -- -0.38602 -0.38332 -0.37918 -0.37122 -0.36441 Alpha occ. eigenvalues -- -0.36010 -0.35418 -0.34828 -0.34695 -0.33705 Alpha occ. eigenvalues -- -0.33211 -0.32412 -0.32049 -0.31865 -0.31650 Alpha occ. eigenvalues -- -0.30181 -0.29764 -0.29103 -0.27611 -0.26907 Alpha occ. eigenvalues -- -0.26692 -0.25788 -0.25602 -0.25207 -0.24366 Alpha occ. eigenvalues -- -0.23910 -0.22749 -0.22190 Alpha virt. eigenvalues -- -0.09302 -0.06800 -0.05564 -0.04786 -0.03524 Alpha virt. eigenvalues -- -0.02472 -0.02163 -0.00009 0.01149 0.02516 Alpha virt. eigenvalues -- 0.04549 0.05645 0.07231 0.07356 0.08259 Alpha virt. eigenvalues -- 0.09138 0.09513 0.10111 0.10596 0.11468 Alpha virt. eigenvalues -- 0.11750 0.11939 0.12608 0.13308 0.13712 Alpha virt. eigenvalues -- 0.13909 0.14247 0.14799 0.15103 0.15395 Alpha virt. eigenvalues -- 0.15699 0.16275 0.17224 0.18172 0.18473 Alpha virt. eigenvalues -- 0.18924 0.19617 0.19994 0.20882 0.22022 Alpha virt. eigenvalues -- 0.22611 0.23532 0.23877 0.24062 0.24990 Alpha virt. eigenvalues -- 0.26575 0.27851 0.27991 0.29606 0.30394 Alpha virt. eigenvalues -- 0.30842 0.31455 0.32037 0.32891 0.34047 Alpha virt. eigenvalues -- 0.35470 0.36301 0.37263 0.37437 0.39460 Alpha virt. eigenvalues -- 0.40083 0.41995 0.42740 0.44924 0.45955 Alpha virt. eigenvalues -- 0.46340 0.47577 0.48637 0.49155 0.49199 Alpha virt. eigenvalues -- 0.49900 0.51018 0.51181 0.51232 0.51813 Alpha virt. eigenvalues -- 0.52495 0.52806 0.53232 0.53922 0.54614 Alpha virt. eigenvalues -- 0.55022 0.55545 0.55961 0.56261 0.56439 Alpha virt. eigenvalues -- 0.57121 0.57221 0.57392 0.57620 0.58558 Alpha virt. eigenvalues -- 0.59389 0.59447 0.59623 0.59961 0.61040 Alpha virt. eigenvalues -- 0.61809 0.62148 0.63149 0.63824 0.64416 Alpha virt. eigenvalues -- 0.64449 0.64792 0.65460 0.65866 0.66404 Alpha virt. eigenvalues -- 0.68271 0.68744 0.69574 0.69969 0.71597 Alpha virt. eigenvalues -- 0.71874 0.72473 0.72590 0.72723 0.73214 Alpha virt. eigenvalues -- 0.74402 0.74587 0.74927 0.76218 0.76423 Alpha virt. eigenvalues -- 0.76676 0.77130 0.78125 0.78690 0.79109 Alpha virt. eigenvalues -- 0.80044 0.80149 0.80780 0.81316 0.81660 Alpha virt. eigenvalues -- 0.82669 0.82968 0.83382 0.83646 0.84054 Alpha virt. eigenvalues -- 0.84740 0.84833 0.85520 0.86066 0.86176 Alpha virt. eigenvalues -- 0.86923 0.87323 0.87703 0.88155 0.89536 Alpha virt. eigenvalues -- 0.90376 0.90829 0.91188 0.91493 0.92995 Alpha virt. eigenvalues -- 0.93831 0.94468 0.94946 0.96215 0.97119 Alpha virt. eigenvalues -- 0.97519 0.98773 0.99740 1.00453 1.01713 Alpha virt. eigenvalues -- 1.02878 1.04169 1.06054 1.06581 1.08345 Alpha virt. eigenvalues -- 1.09127 1.10225 1.10880 1.11089 1.11667 Alpha virt. eigenvalues -- 1.14000 1.14643 1.15604 1.17258 1.17763 Alpha virt. eigenvalues -- 1.18165 1.18944 1.19734 1.20260 1.20790 Alpha virt. eigenvalues -- 1.21516 1.21775 1.23657 1.24754 1.25058 Alpha virt. eigenvalues -- 1.26649 1.26838 1.27474 1.28205 1.28737 Alpha virt. eigenvalues -- 1.31456 1.31686 1.32787 1.32887 1.33348 Alpha virt. eigenvalues -- 1.33610 1.34002 1.34247 1.34912 1.35458 Alpha virt. eigenvalues -- 1.36116 1.36805 1.39048 1.39689 1.40610 Alpha virt. eigenvalues -- 1.41219 1.41338 1.42834 1.43744 1.44378 Alpha virt. eigenvalues -- 1.45776 1.46941 1.48082 1.48339 1.48416 Alpha virt. eigenvalues -- 1.49676 1.52633 1.52976 1.53990 1.54422 Alpha virt. eigenvalues -- 1.55062 1.55868 1.57512 1.58719 1.61119 Alpha virt. eigenvalues -- 1.61969 1.62221 1.65369 1.67880 1.68389 Alpha virt. eigenvalues -- 1.68952 1.71047 1.72296 1.73090 1.73334 Alpha virt. eigenvalues -- 1.73754 1.75228 1.75877 1.77541 1.77779 Alpha virt. eigenvalues -- 1.78030 1.78704 1.79886 1.80440 1.80648 Alpha virt. eigenvalues -- 1.81515 1.81844 1.82380 1.83202 1.84075 Alpha virt. eigenvalues -- 1.85239 1.85851 1.86682 1.87549 1.88379 Alpha virt. eigenvalues -- 1.89320 1.89508 1.90193 1.90720 1.91314 Alpha virt. eigenvalues -- 1.92064 1.92177 1.92313 1.92691 1.93112 Alpha virt. eigenvalues -- 1.93542 1.95024 1.96713 1.97203 1.97681 Alpha virt. eigenvalues -- 1.98392 1.99272 2.00918 2.01232 2.02027 Alpha virt. eigenvalues -- 2.02828 2.03980 2.04502 2.05153 2.05735 Alpha virt. eigenvalues -- 2.06484 2.07107 2.08069 2.09556 2.09906 Alpha virt. eigenvalues -- 2.10355 2.11819 2.12881 2.13629 2.13983 Alpha virt. eigenvalues -- 2.16694 2.17139 2.19845 2.20695 2.21288 Alpha virt. eigenvalues -- 2.21953 2.24008 2.25582 2.26317 2.26631 Alpha virt. eigenvalues -- 2.26963 2.28226 2.28457 2.29509 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-0.000000 0.000000 4 O 0.002302 0.000004 0.000075 0.287021 0.003438 0.000000 5 N -0.000547 0.005262 -0.048707 -0.001795 -0.000040 0.000000 6 N -0.000008 -0.050689 0.002792 0.005204 -0.000003 -0.000000 7 N 0.000019 -0.041693 -0.028960 0.000018 0.000000 -0.000000 8 N 0.000007 0.000000 0.000000 0.035929 0.002128 0.003967 9 N 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000002 0.405121 0.007021 0.000008 -0.000000 0.000000 11 C -0.000112 0.006666 0.390430 0.000109 -0.000001 0.000000 12 C 0.000689 -0.000127 0.002993 -0.003144 -0.000636 0.000000 13 C -0.054528 0.000002 -0.000241 -0.025838 -0.028280 0.000001 14 C -0.003014 -0.000000 0.000014 -0.005390 0.374273 -0.000043 15 C -0.002384 0.000000 0.000000 0.000004 -0.037243 -0.000001 16 C 0.000090 -0.000000 0.000000 -0.003797 -0.042429 0.002678 17 C 0.000000 -0.000000 0.000000 0.000229 0.000017 0.365161 18 C 0.000000 0.000000 0.000000 0.000388 0.000016 -0.008185 19 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 C -0.000000 0.000000 -0.000000 -0.000401 0.000004 -0.003191 21 C -0.000000 -0.000000 0.000000 -0.000003 -0.000000 0.001790 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000016 23 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000002 -0.000000 0.000014 0.000000 -0.000001 25 C 0.000000 0.000008 0.000000 -0.000143 0.000000 -0.000139 26 C 0.454982 -0.000001 0.000133 0.006108 -0.006662 -0.000000 27 C -0.037892 0.000001 -0.000470 0.000251 -0.000153 0.000000 28 C -0.030877 0.000000 0.000078 -0.000002 0.000005 -0.000000 29 C -0.038955 -0.000000 0.000154 0.000000 -0.000013 0.000000 30 C 0.524302 0.000000 0.000595 0.000004 0.000249 -0.000000 31 C 4.599266 -0.000000 0.000454 -0.000105 0.000563 -0.000000 32 H -0.000000 0.522823 -0.000113 -0.000004 0.000000 -0.000000 33 H 0.000454 -0.000113 0.515364 -0.000008 -0.000001 0.000000 34 H -0.000105 -0.000004 -0.000008 0.338424 0.000035 -0.000002 35 H 0.000563 0.000000 -0.000001 0.000035 0.579834 -0.000002 36 H -0.000000 -0.000000 0.000000 -0.000002 -0.000002 0.484296 37 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000622 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000022 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000041 -0.000000 0.001234 -0.000001 -0.000002 41 H 0.003353 0.000000 0.000012 -0.000262 -0.000022 0.000000 42 H 0.002195 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.029952 0.000000 0.000007 -0.000000 0.000001 0.000000 44 H -0.001633 0.000006 0.000492 0.000170 -0.000078 -0.000000 45 H 0.000066 -0.000021 -0.000124 0.001212 0.000154 -0.000002 46 H 0.000049 -0.000000 -0.000000 -0.000062 0.005025 -0.000000 47 H 0.000073 -0.000000 0.000000 -0.000015 -0.002927 0.000001 48 H 0.000626 -0.000000 0.000000 -0.000015 -0.004093 -0.000000 37 38 39 40 41 42 1 S -0.000066 -0.000000 -0.000000 -0.000010 0.000001 -0.000000 2 F 0.000000 0.000000 0.000000 -0.000000 -0.000016 -0.000020 3 F 0.000000 0.000000 -0.000000 -0.000000 -0.000809 -0.000859 4 O 0.000000 -0.000000 -0.000000 0.000074 0.012325 0.000000 5 N -0.000000 -0.000000 -0.000000 -0.000914 -0.000070 0.000000 6 N 0.000000 -0.000000 0.000068 0.018674 0.000002 0.000000 7 N 0.000000 -0.000000 0.000000 0.000043 0.000027 -0.000000 8 N 0.000004 0.000001 -0.000001 0.005216 0.000006 0.000000 9 N -0.000000 0.000761 0.000706 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000012 -0.000304 0.000047 -0.000000 11 C 0.000000 -0.000000 0.000000 0.000087 -0.000052 -0.000000 12 C -0.000000 -0.000000 -0.000000 -0.000130 0.000351 -0.000000 13 C 0.000000 0.000000 -0.000000 0.000010 -0.010871 0.000009 14 C 0.000000 0.000000 0.000000 -0.000002 0.000427 0.000000 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000176 -0.000011 0.000000 17 C 0.003903 -0.000000 0.000002 0.000287 0.000000 0.000000 18 C -0.007627 -0.000152 -0.000135 -0.010672 -0.000000 -0.000000 19 C -0.000186 -0.003550 -0.003765 -0.000166 -0.000000 0.000000 20 C -0.037647 0.001566 0.001802 -0.035493 -0.000000 -0.000000 21 C 0.368300 -0.027749 0.000489 0.004246 -0.000000 -0.000000 22 C -0.029197 0.373755 0.003569 0.000361 0.000000 -0.000000 23 C 0.002486 -0.034870 -0.037770 0.003002 -0.000000 -0.000000 24 C 0.000606 0.003413 0.376057 -0.032417 0.000000 0.000000 25 C 0.003816 0.000567 -0.027203 0.362466 0.000000 -0.000000 26 C 0.000000 0.000000 -0.000000 -0.000000 -0.024993 0.000210 27 C -0.000000 -0.000000 0.000000 -0.000000 0.370369 0.004141 28 C -0.000000 0.000000 0.000000 -0.000000 -0.033509 -0.029704 29 C 0.000000 -0.000000 -0.000000 0.000000 0.004229 0.370136 30 C -0.000000 0.000000 -0.000000 0.000000 -0.000030 -0.027260 31 C -0.000000 0.000000 -0.000000 0.000000 0.003353 0.002195 32 H 0.000000 -0.000000 0.000022 -0.000041 0.000000 -0.000000 33 H -0.000000 0.000000 -0.000000 -0.000000 0.000012 0.000000 34 H 0.000000 0.000000 -0.000000 0.001234 -0.000262 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000022 0.000000 36 H 0.000622 0.000001 0.000000 -0.000002 0.000000 -0.000000 37 H 0.570015 -0.004128 0.000019 -0.000146 -0.000000 0.000000 38 H -0.004128 0.524875 -0.000152 0.000016 0.000000 0.000000 39 H 0.000019 -0.000152 0.521518 -0.003939 0.000000 0.000000 40 H -0.000146 0.000016 -0.003939 0.522829 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 -0.000000 0.482009 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.517898 43 H -0.000000 -0.000000 -0.000000 0.000000 0.000013 -0.004391 44 H 0.000000 0.000000 -0.000000 0.000015 -0.000017 0.000000 45 H 0.000000 0.000000 0.000000 0.000379 -0.000014 0.000000 46 H -0.000000 -0.000000 0.000000 -0.000001 -0.000008 -0.000000 47 H -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 48 H -0.000000 0.000000 -0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000031 -0.000187 0.000399 0.002176 -0.000232 2 F -0.000194 0.013155 0.000105 -0.000007 -0.000003 0.000160 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003065 -0.001789 0.011472 0.000110 0.000133 5 N 0.000000 -0.032180 -0.032301 -0.000002 0.000001 -0.000001 6 N 0.000000 0.003200 0.001906 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000060 -0.000213 0.000000 0.000000 -0.000000 8 N 0.000000 0.000415 0.004040 0.001060 0.000068 -0.000041 9 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000000 -0.000238 -0.000144 0.000000 -0.000000 -0.000000 11 C -0.000001 -0.001130 0.003642 -0.000001 0.000000 0.000000 12 C 0.000004 0.371296 0.384792 0.000406 -0.000078 0.000058 13 C -0.000134 -0.035137 -0.038078 -0.006231 0.004331 -0.007858 14 C 0.000002 0.001910 -0.007513 -0.037460 -0.032025 -0.030551 15 C 0.000000 -0.000158 0.000089 0.390894 0.386271 0.384620 16 C -0.000000 0.000143 0.002747 -0.005339 -0.004884 0.005551 17 C 0.000000 0.000001 -0.000076 -0.000033 -0.000067 -0.000000 18 C -0.000000 0.000000 0.000367 -0.000039 -0.000016 0.000002 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000049 -0.000002 0.000000 -0.000000 21 C -0.000000 0.000000 -0.000000 -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 0.000002 0.000000 0.000000 -0.000000 25 C 0.000000 -0.000002 -0.000161 0.000000 0.000000 0.000000 26 C 0.003694 -0.009682 0.005232 -0.001595 0.000094 0.006345 27 C 0.000342 0.000209 -0.000073 0.000400 0.000018 -0.000144 28 C 0.001740 -0.000001 0.000001 -0.000006 0.000001 -0.000054 29 C -0.024066 -0.000004 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.366509 -0.000016 -0.000001 0.000006 0.000000 -0.000045 31 C -0.029952 -0.001633 0.000066 0.000049 0.000073 0.000626 32 H 0.000000 0.000006 -0.000021 -0.000000 -0.000000 -0.000000 33 H 0.000007 0.000492 -0.000124 -0.000000 0.000000 0.000000 34 H -0.000000 0.000170 0.001212 -0.000062 -0.000015 -0.000015 35 H 0.000001 -0.000078 0.000154 0.005025 -0.002927 -0.004093 36 H 0.000000 -0.000000 -0.000002 -0.000000 0.000001 -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 0.000015 0.000379 -0.000001 -0.000000 -0.000000 41 H 0.000013 -0.000017 -0.000014 -0.000008 0.000001 -0.000010 42 H -0.004391 0.000000 0.000000 -0.000000 0.000000 0.000000 43 H 0.518779 0.000011 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000011 0.555292 -0.024899 -0.000014 0.000002 -0.000006 45 H -0.000000 -0.024899 0.533044 -0.000004 -0.000006 -0.000003 46 H 0.000000 -0.000014 -0.000004 0.535258 -0.027434 -0.025745 47 H -0.000000 0.000002 -0.000006 -0.027434 0.570727 -0.027145 48 H -0.000001 -0.000006 -0.000003 -0.025745 -0.027145 0.559493 Mulliken charges: 1 1 S 0.297647 2 F -0.332814 3 F -0.323237 4 O -0.610497 5 N -0.243083 6 N -0.304258 7 N -0.482908 8 N -0.532102 9 N -0.475420 10 C 0.211124 11 C 0.262340 12 C -0.123066 13 C 0.315779 14 C -0.139286 15 C -0.376018 16 C 0.080241 17 C -0.411938 18 C 0.307869 19 C 0.255361 20 C 0.067489 21 C -0.151451 22 C -0.132801 23 C 0.072951 24 C -0.135556 25 C -0.131419 26 C -0.055893 27 C -0.208353 28 C 0.426384 29 C -0.208978 30 C -0.199948 31 C 0.361006 32 H 0.152773 33 H 0.158073 34 H 0.364011 35 H 0.147219 36 H 0.184300 37 H 0.129232 38 H 0.165648 39 H 0.168701 40 H 0.165475 41 H 0.197656 42 H 0.167780 43 H 0.167659 44 H 0.155724 45 H 0.167878 46 H 0.159011 47 H 0.130723 48 H 0.138975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297647 2 F -0.332814 3 F -0.323237 4 O -0.246486 5 N -0.243083 6 N -0.304258 7 N -0.482908 8 N -0.532102 9 N -0.475420 10 C 0.363897 11 C 0.420413 12 C 0.200536 13 C 0.315779 14 C 0.007933 15 C 0.052690 16 C 0.080241 17 C -0.227638 18 C 0.307869 19 C 0.255361 20 C 0.067489 21 C -0.022219 22 C 0.032847 23 C 0.072951 24 C 0.033144 25 C 0.034057 26 C -0.055893 27 C -0.010697 28 C 0.426384 29 C -0.041198 30 C -0.032290 31 C 0.361006 APT charges: 1 1 S -0.177684 2 F -0.511372 3 F -0.543798 4 O -0.683736 5 N -0.235574 6 N -0.273620 7 N -0.492120 8 N -0.548120 9 N -0.401689 10 C 0.260510 11 C 0.297120 12 C 0.220951 13 C 0.499435 14 C -0.012724 15 C 0.008898 16 C 0.400155 17 C -0.069844 18 C 0.199454 19 C 0.277733 20 C 0.199711 21 C -0.121674 22 C 0.036648 23 C -0.052441 24 C 0.062552 25 C -0.137066 26 C -0.014235 27 C -0.131005 28 C 0.591798 29 C -0.076713 30 C -0.014705 31 C 0.396017 32 H 0.044278 33 H 0.055006 34 H 0.408645 35 H -0.005838 36 H 0.080846 37 H 0.026977 38 H 0.033717 39 H 0.041724 40 H 0.118573 41 H 0.113992 42 H 0.052449 43 H 0.050472 44 H 0.009784 45 H 0.016731 46 H 0.029412 47 H -0.008499 48 H -0.021132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.177684 2 F -0.511372 3 F -0.543798 4 O -0.275091 5 N -0.235574 6 N -0.273620 7 N -0.492120 8 N -0.548120 9 N -0.401689 10 C 0.304788 11 C 0.352125 12 C 0.247466 13 C 0.499435 14 C -0.018562 15 C 0.008680 16 C 0.400155 17 C 0.011002 18 C 0.199454 19 C 0.277733 20 C 0.199711 21 C -0.094697 22 C 0.070365 23 C -0.052441 24 C 0.104276 25 C -0.018493 26 C -0.014235 27 C -0.017013 28 C 0.591798 29 C -0.024264 30 C 0.035767 31 C 0.396017 Electronic spatial extent (au): = 98648.9930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0108 Y= 0.6072 Z= -3.3045 Tot= 8.6869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.4410 YY= -170.2699 ZZ= -241.4287 XY= -61.9841 XZ= -64.1201 YZ= -24.6222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6056 YY= 33.7766 ZZ= -37.3822 XY= -61.9841 XZ= -64.1201 YZ= -24.6222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -296.4536 YYY= -4444.4250 ZZZ= -4054.5942 XYY= -614.2869 XXY= -1694.0165 XXZ= -1208.8531 XZZ= -773.0547 YZZ= -1906.3711 YYZ= -1245.6867 XYZ= -397.1574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4772.9547 YYYY= -80003.1037 ZZZZ= -61440.6626 XXXY= -2587.3885 XXXZ= -3000.3604 YYYX= -7334.5739 YYYZ= -25669.9371 ZZZX= -10579.6452 ZZZY= -29172.1700 XXYY= -16039.2864 XXZZ= -10913.0088 YYZZ= -23925.7496 XXYZ= -8897.7213 YYXZ= -3436.1520 ZZXY= -4574.2498 N-N= 3.153404988296D+03 E-N=-1.050933454472D+04 KE= 1.783693328441D+03 Exact polarizability: 312.636 -0.529 203.319 59.418 -96.254 347.451 Approx polarizability: 654.800 -18.500 362.445 90.452-151.650 566.285 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 --- -4.3632 -3.0366 0.0015 0.0017 0.0020 3.6437 Low frequencies --- 15.0140 25.4595 29.9659 Diagonal vibrational polarizability: 43.3987070 77.6256599 77.6544979 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.9817 25.4355 29.9366 Red. masses -- 8.5577 7.6110 9.8362 Frc consts -- 0.0011 0.0029 0.0052 IR Inten -- 0.2521 0.9471 0.3811 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.17 -0.08 0.00 0.04 -0.01 -0.08 0.03 0.06 2 9 0.04 0.09 0.10 -0.00 0.02 -0.06 -0.08 -0.11 -0.09 3 9 -0.09 0.06 -0.04 -0.04 -0.10 -0.05 0.28 0.18 0.21 4 8 -0.04 -0.03 -0.05 0.02 0.07 0.02 -0.09 -0.08 0.01 5 7 0.07 -0.10 0.02 -0.04 -0.01 0.12 -0.05 -0.07 -0.01 6 7 0.04 -0.18 -0.01 -0.16 -0.05 0.21 -0.06 -0.10 -0.02 7 7 0.11 -0.22 0.01 0.05 -0.13 0.31 -0.04 -0.13 -0.04 8 7 -0.01 0.01 -0.01 0.00 0.04 -0.02 -0.07 -0.01 0.00 9 7 -0.04 0.26 0.09 0.10 0.00 -0.13 0.17 0.08 -0.19 10 6 0.07 -0.24 -0.01 -0.10 -0.12 0.32 -0.05 -0.13 -0.04 11 6 0.11 -0.13 0.03 0.08 -0.06 0.18 -0.04 -0.09 -0.02 12 6 0.05 -0.03 0.02 -0.05 0.06 -0.02 -0.06 -0.05 -0.01 13 6 -0.01 0.00 -0.00 -0.00 0.04 -0.01 -0.07 -0.06 -0.00 14 6 -0.02 0.04 0.00 0.00 0.02 -0.03 -0.09 -0.03 0.01 15 6 -0.10 0.11 -0.04 0.04 -0.01 -0.02 -0.11 -0.03 0.01 16 6 -0.00 -0.03 -0.03 -0.00 0.03 -0.02 -0.08 -0.02 0.01 17 6 0.02 -0.15 -0.08 0.01 0.05 -0.01 -0.06 0.05 0.06 18 6 0.01 -0.05 -0.04 0.00 0.05 -0.02 -0.06 0.02 0.02 19 6 -0.03 0.20 0.06 0.07 0.01 -0.10 0.12 0.07 -0.14 20 6 0.00 -0.00 -0.02 0.01 0.05 -0.03 -0.02 0.04 -0.00 21 6 0.02 0.00 -0.01 0.04 0.01 -0.05 0.01 0.08 0.04 22 6 0.02 0.07 0.01 0.06 0.01 -0.07 0.06 0.09 -0.01 23 6 -0.01 0.13 0.03 0.05 0.03 -0.07 0.06 0.06 -0.09 24 6 -0.03 0.12 0.02 0.02 0.06 -0.05 0.02 0.03 -0.12 25 6 -0.02 0.05 -0.01 0.00 0.07 -0.03 -0.02 0.02 -0.08 26 6 -0.02 0.04 0.01 0.00 0.02 -0.03 -0.02 -0.05 0.01 27 6 -0.05 0.03 -0.02 -0.01 -0.01 -0.02 0.07 0.03 0.08 28 6 -0.06 0.06 -0.01 -0.03 -0.07 -0.05 0.18 0.10 0.13 29 6 -0.04 0.11 0.04 -0.04 -0.09 -0.08 0.19 0.09 0.09 30 6 -0.00 0.11 0.08 -0.03 -0.06 -0.09 0.09 0.01 0.02 31 6 0.00 0.08 0.06 -0.01 -0.01 -0.06 -0.01 -0.05 -0.02 32 1 0.06 -0.31 -0.03 -0.17 -0.16 0.41 -0.05 -0.15 -0.05 33 1 0.14 -0.09 0.05 0.19 -0.05 0.13 -0.03 -0.08 -0.02 34 1 -0.00 -0.03 -0.05 0.00 0.08 0.02 -0.10 -0.07 0.01 35 1 0.00 0.07 0.07 -0.01 0.00 -0.05 -0.07 -0.02 0.01 36 1 0.03 -0.22 -0.11 0.01 0.05 -0.01 -0.05 0.07 0.08 37 1 0.05 -0.04 -0.02 0.05 -0.00 -0.05 0.01 0.10 0.10 38 1 0.03 0.08 0.02 0.09 -0.02 -0.09 0.08 0.12 0.02 39 1 -0.06 0.16 0.03 0.01 0.08 -0.05 0.03 0.02 -0.19 40 1 -0.04 0.05 -0.02 -0.03 0.10 -0.01 -0.05 -0.00 -0.11 41 1 -0.07 -0.00 -0.06 -0.00 0.00 -0.00 0.07 0.04 0.11 42 1 -0.04 0.13 0.05 -0.06 -0.14 -0.11 0.27 0.15 0.13 43 1 0.01 0.15 0.12 -0.04 -0.08 -0.11 0.09 0.01 -0.01 44 1 0.09 0.01 0.04 0.02 0.09 -0.09 -0.04 -0.04 -0.03 45 1 0.03 -0.03 0.01 -0.17 0.10 -0.04 -0.07 -0.03 -0.01 46 1 -0.12 0.09 -0.12 0.06 0.01 0.01 -0.13 -0.04 0.01 47 1 -0.10 0.12 -0.04 0.05 -0.02 -0.02 -0.12 -0.00 0.01 48 1 -0.13 0.17 -0.01 0.05 -0.02 -0.03 -0.10 -0.02 0.01 4 5 6 A A A Frequencies -- 33.1346 45.2561 54.1021 Red. masses -- 6.3541 6.7901 5.4383 Frc consts -- 0.0041 0.0082 0.0094 IR Inten -- 0.2289 0.8597 0.8104 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.15 0.04 -0.05 0.01 -0.01 0.03 -0.14 -0.08 2 9 -0.05 -0.08 0.04 0.14 0.10 0.10 -0.04 -0.03 -0.03 3 9 -0.04 0.18 -0.07 -0.07 -0.14 -0.04 0.01 0.04 -0.00 4 8 0.07 -0.01 -0.08 -0.00 -0.07 -0.00 0.01 0.03 0.00 5 7 -0.00 -0.06 0.01 -0.00 -0.04 0.03 0.02 0.02 0.00 6 7 -0.01 -0.10 -0.00 0.05 -0.04 -0.02 0.01 -0.04 -0.03 7 7 0.01 -0.06 0.06 -0.08 0.20 0.12 0.03 0.02 0.04 8 7 0.05 -0.11 -0.07 -0.04 -0.09 -0.05 0.01 0.09 0.05 9 7 -0.08 0.05 0.11 0.07 0.14 -0.10 0.04 -0.18 -0.06 10 6 -0.01 -0.09 0.03 0.01 0.11 0.03 0.02 -0.04 -0.01 11 6 0.01 -0.04 0.04 -0.08 0.11 0.12 0.03 0.05 0.05 12 6 0.00 -0.06 -0.02 0.01 -0.10 0.05 0.01 0.04 -0.01 13 6 0.03 -0.05 -0.05 0.01 -0.06 0.01 0.01 0.03 0.00 14 6 0.06 -0.11 -0.07 -0.00 -0.05 -0.03 0.01 0.03 0.01 15 6 0.16 -0.18 -0.03 0.02 -0.04 -0.05 -0.02 0.06 -0.01 16 6 0.05 -0.04 -0.04 -0.04 -0.06 -0.04 0.02 0.00 0.00 17 6 0.01 0.14 0.04 -0.06 0.00 -0.01 0.01 -0.06 -0.04 18 6 0.03 0.00 -0.02 -0.05 -0.05 -0.03 -0.00 0.05 0.03 19 6 -0.05 0.03 0.07 0.04 0.09 -0.08 0.02 -0.08 -0.01 20 6 0.02 -0.01 -0.01 -0.04 -0.03 -0.04 -0.02 0.08 0.06 21 6 -0.04 0.07 0.05 -0.05 0.08 0.06 -0.10 0.23 0.17 22 6 -0.06 0.08 0.07 -0.02 0.12 0.04 -0.09 0.19 0.16 23 6 -0.02 0.01 0.04 0.01 0.04 -0.06 -0.01 0.01 0.03 24 6 0.04 -0.09 -0.03 0.02 -0.07 -0.16 0.06 -0.11 -0.05 25 6 0.06 -0.10 -0.05 -0.00 -0.11 -0.14 0.05 -0.07 -0.03 26 6 -0.01 -0.00 -0.03 0.03 -0.02 0.03 0.00 0.02 -0.00 27 6 -0.00 0.07 -0.06 -0.02 -0.08 -0.00 0.02 0.04 0.00 28 6 -0.05 0.11 -0.04 -0.01 -0.07 0.01 -0.01 0.01 -0.01 29 6 -0.09 0.09 0.00 0.06 0.01 0.05 -0.05 -0.04 -0.04 30 6 -0.10 0.02 0.03 0.12 0.08 0.09 -0.06 -0.05 -0.04 31 6 -0.05 -0.02 0.01 0.09 0.05 0.08 -0.03 -0.02 -0.02 32 1 -0.01 -0.11 0.03 0.03 0.14 0.00 0.02 -0.08 -0.03 33 1 0.02 -0.02 0.06 -0.14 0.13 0.18 0.03 0.10 0.09 34 1 0.07 -0.04 -0.09 -0.03 -0.11 -0.02 0.05 0.07 0.02 35 1 0.02 -0.15 -0.13 0.00 -0.04 -0.05 0.02 0.04 0.05 36 1 0.00 0.25 0.09 -0.07 0.04 0.00 -0.00 -0.12 -0.08 37 1 -0.07 0.13 0.08 -0.07 0.15 0.15 -0.16 0.36 0.27 38 1 -0.10 0.15 0.12 -0.03 0.21 0.12 -0.16 0.30 0.23 39 1 0.07 -0.14 -0.05 0.04 -0.13 -0.24 0.12 -0.25 -0.14 40 1 0.10 -0.15 -0.09 0.00 -0.18 -0.20 0.10 -0.16 -0.09 41 1 0.03 0.09 -0.09 -0.07 -0.15 -0.04 0.04 0.07 0.02 42 1 -0.12 0.12 0.01 0.07 0.03 0.06 -0.08 -0.06 -0.05 43 1 -0.13 -0.00 0.06 0.17 0.14 0.13 -0.10 -0.09 -0.06 44 1 0.00 -0.06 -0.01 -0.03 -0.11 0.11 0.04 0.05 -0.03 45 1 -0.02 -0.08 -0.03 0.05 -0.15 0.05 -0.01 0.06 -0.01 46 1 0.19 -0.15 0.06 0.01 -0.05 -0.02 -0.02 0.07 -0.05 47 1 0.17 -0.20 -0.05 0.00 -0.03 -0.08 -0.01 0.05 0.01 48 1 0.20 -0.24 -0.06 0.06 -0.03 -0.05 -0.05 0.09 0.01 7 8 9 A A A Frequencies -- 60.4644 68.6810 80.5851 Red. masses -- 5.8415 5.8724 6.1459 Frc consts -- 0.0126 0.0163 0.0235 IR Inten -- 0.2857 1.2904 1.3190 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 -0.06 0.01 -0.02 0.01 -0.04 0.05 -0.05 2 9 0.06 0.02 0.10 0.01 0.07 -0.01 -0.03 -0.04 0.05 3 9 -0.06 0.01 -0.04 -0.01 -0.05 0.02 0.01 0.01 0.07 4 8 0.07 0.01 0.03 0.00 0.07 0.04 0.07 0.08 0.10 5 7 -0.01 -0.00 0.00 -0.06 0.06 0.00 0.05 0.06 0.07 6 7 -0.01 0.07 0.05 -0.12 0.22 0.18 0.08 0.03 0.02 7 7 -0.01 -0.09 -0.12 -0.01 -0.18 -0.15 0.06 -0.06 -0.10 8 7 -0.03 0.02 0.03 0.01 -0.02 -0.02 -0.04 -0.03 0.01 9 7 0.09 -0.14 -0.18 -0.03 0.06 0.07 0.04 0.19 -0.09 10 6 -0.00 0.01 -0.02 -0.08 0.07 0.08 0.09 -0.04 -0.08 11 6 -0.01 -0.10 -0.10 0.00 -0.18 -0.19 0.04 0.00 -0.01 12 6 -0.01 -0.03 0.02 -0.06 0.06 0.00 0.05 0.05 0.11 13 6 0.03 -0.03 0.01 -0.03 0.04 0.01 0.06 0.07 0.09 14 6 0.05 -0.10 -0.05 -0.01 0.01 0.00 0.05 0.05 0.02 15 6 0.21 -0.18 -0.01 0.02 0.01 -0.00 0.15 0.03 0.00 16 6 -0.00 -0.03 -0.02 0.00 -0.01 -0.00 -0.02 0.03 0.00 17 6 -0.06 0.03 -0.00 0.03 -0.05 -0.01 -0.08 -0.03 -0.05 18 6 -0.06 0.06 0.04 0.03 -0.05 -0.02 -0.07 -0.06 -0.02 19 6 0.03 -0.04 -0.08 -0.00 0.01 0.03 -0.00 0.07 -0.07 20 6 -0.07 0.11 0.07 0.04 -0.06 -0.03 -0.07 -0.08 -0.03 21 6 -0.04 0.06 0.03 -0.01 0.04 0.04 -0.04 -0.06 -0.01 22 6 -0.02 0.03 0.00 -0.02 0.06 0.06 -0.02 -0.03 -0.03 23 6 -0.03 0.05 0.00 0.02 -0.03 -0.01 -0.03 -0.02 -0.06 24 6 -0.08 0.14 0.06 0.08 -0.15 -0.09 -0.05 -0.05 -0.09 25 6 -0.10 0.16 0.10 0.08 -0.15 -0.10 -0.07 -0.08 -0.07 26 6 0.02 -0.01 0.02 -0.02 0.02 0.01 0.06 0.06 0.09 27 6 -0.01 -0.02 -0.01 -0.03 -0.02 0.01 0.08 0.08 0.11 28 6 -0.03 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.05 29 6 -0.00 0.06 0.06 0.06 0.04 0.02 -0.14 -0.16 -0.02 30 6 0.03 0.06 0.09 0.06 0.07 0.01 -0.14 -0.17 -0.03 31 6 0.03 0.02 0.07 0.02 0.05 0.00 -0.03 -0.04 0.04 32 1 -0.00 0.05 -0.01 -0.11 0.15 0.18 0.11 -0.07 -0.15 33 1 -0.01 -0.17 -0.16 0.06 -0.34 -0.35 0.01 0.01 0.02 34 1 0.06 0.01 0.03 -0.06 0.03 0.03 0.03 0.04 0.09 35 1 0.01 -0.15 -0.15 -0.03 -0.01 0.01 0.04 0.03 -0.03 36 1 -0.08 0.05 -0.01 0.04 -0.06 -0.02 -0.10 -0.05 -0.08 37 1 -0.03 0.03 0.02 -0.04 0.11 0.10 -0.04 -0.06 0.02 38 1 0.02 -0.03 -0.04 -0.06 0.15 0.12 -0.00 -0.01 -0.00 39 1 -0.09 0.16 0.07 0.11 -0.21 -0.14 -0.06 -0.04 -0.12 40 1 -0.13 0.20 0.12 0.11 -0.21 -0.14 -0.09 -0.09 -0.09 41 1 -0.03 -0.04 -0.05 -0.06 -0.04 0.01 0.14 0.16 0.15 42 1 -0.01 0.09 0.07 0.09 0.05 0.03 -0.22 -0.26 -0.08 43 1 0.05 0.10 0.13 0.10 0.10 0.01 -0.22 -0.26 -0.08 44 1 -0.03 -0.04 0.04 -0.08 0.04 -0.01 0.03 0.05 0.13 45 1 0.02 -0.05 0.02 -0.05 0.06 0.01 0.08 0.03 0.11 46 1 0.24 -0.15 0.11 0.04 0.03 -0.01 0.17 0.06 0.05 47 1 0.21 -0.20 -0.07 0.03 -0.02 -0.00 0.15 0.01 -0.05 48 1 0.28 -0.24 -0.05 0.00 0.01 0.00 0.19 0.03 -0.01 10 11 12 A A A Frequencies -- 83.7395 120.1882 127.3032 Red. masses -- 5.1626 5.4621 6.9567 Frc consts -- 0.0213 0.0465 0.0664 IR Inten -- 0.5934 0.6760 3.5630 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.01 -0.02 -0.03 -0.00 0.05 0.08 0.01 2 9 -0.02 -0.11 0.04 -0.03 0.00 -0.07 -0.00 0.01 -0.06 3 9 -0.01 0.10 -0.04 -0.01 0.02 -0.05 -0.01 -0.01 -0.06 4 8 -0.01 -0.12 -0.05 -0.01 0.03 -0.01 0.04 0.04 -0.03 5 7 0.12 -0.07 -0.07 0.05 0.02 -0.09 -0.06 0.04 0.04 6 7 0.09 0.14 0.13 -0.01 -0.01 -0.06 -0.05 0.00 0.01 7 7 0.09 0.07 0.06 0.08 0.04 0.07 -0.05 -0.04 -0.03 8 7 -0.02 -0.03 -0.00 -0.03 0.11 0.12 0.08 -0.20 -0.04 9 7 0.03 0.01 -0.06 0.12 0.21 -0.05 0.27 0.05 -0.20 10 6 0.07 0.22 0.19 0.01 0.00 0.03 -0.05 -0.04 -0.04 11 6 0.12 -0.10 -0.09 0.10 0.05 -0.01 -0.05 0.01 0.01 12 6 0.11 -0.08 -0.03 0.03 0.08 -0.10 -0.04 0.01 0.00 13 6 0.03 -0.07 -0.02 -0.02 0.02 -0.04 0.02 0.02 -0.03 14 6 -0.01 0.02 0.01 0.00 0.01 0.04 0.04 0.01 0.01 15 6 -0.14 0.08 -0.01 0.08 -0.15 0.17 -0.09 0.15 -0.09 16 6 -0.01 -0.01 -0.00 -0.01 0.10 0.09 0.09 -0.09 -0.03 17 6 -0.03 0.01 -0.00 -0.05 -0.08 -0.01 0.00 -0.01 -0.01 18 6 -0.03 -0.01 0.00 -0.05 0.00 0.07 0.03 -0.14 -0.01 19 6 -0.00 0.01 -0.03 0.02 -0.00 0.00 0.03 0.00 0.05 20 6 -0.04 -0.00 0.01 -0.06 -0.06 0.06 -0.03 -0.11 0.07 21 6 -0.03 0.00 0.01 -0.05 -0.08 0.05 -0.06 -0.07 0.10 22 6 -0.02 0.01 0.01 -0.03 -0.11 0.03 -0.09 -0.01 0.16 23 6 -0.02 0.01 -0.00 -0.03 -0.11 0.02 -0.10 0.00 0.18 24 6 -0.04 0.02 -0.00 -0.03 -0.12 0.01 -0.10 0.01 0.18 25 6 -0.04 0.01 0.00 -0.05 -0.09 0.04 -0.06 -0.05 0.13 26 6 0.01 -0.05 -0.02 -0.05 -0.03 -0.07 0.02 0.03 -0.03 27 6 0.01 -0.01 -0.03 -0.05 -0.03 -0.07 0.02 0.03 -0.04 28 6 -0.02 0.03 -0.02 -0.00 0.02 -0.05 0.01 0.01 -0.04 29 6 -0.06 0.01 0.01 0.06 0.10 -0.01 0.02 0.03 -0.04 30 6 -0.07 -0.05 0.02 0.05 0.08 -0.02 0.03 0.03 -0.04 31 6 -0.02 -0.07 0.01 -0.02 0.01 -0.06 0.02 0.03 -0.04 32 1 0.05 0.38 0.34 -0.02 -0.02 0.08 -0.04 -0.08 -0.07 33 1 0.14 -0.25 -0.23 0.15 0.08 -0.02 -0.06 0.03 0.03 34 1 -0.04 -0.15 -0.06 0.05 0.10 0.01 0.03 0.00 -0.04 35 1 0.05 0.07 0.07 -0.03 -0.03 -0.06 0.06 0.03 0.15 36 1 -0.04 0.02 -0.00 -0.06 -0.17 -0.06 -0.03 0.07 0.01 37 1 -0.02 -0.00 0.02 -0.05 -0.06 0.07 -0.05 -0.09 0.08 38 1 -0.01 0.01 0.01 -0.03 -0.11 0.03 -0.11 -0.01 0.16 39 1 -0.04 0.02 -0.01 -0.03 -0.13 -0.00 -0.11 0.03 0.21 40 1 -0.05 0.01 0.00 -0.05 -0.09 0.04 -0.05 -0.07 0.12 41 1 0.04 0.01 -0.06 -0.07 -0.06 -0.09 0.02 0.02 -0.04 42 1 -0.08 0.03 0.01 0.11 0.15 0.02 0.02 0.02 -0.04 43 1 -0.10 -0.07 0.05 0.08 0.13 0.01 0.03 0.03 -0.04 44 1 0.10 -0.08 0.01 0.07 0.09 -0.16 -0.07 -0.01 0.01 45 1 0.16 -0.08 -0.02 -0.00 0.15 -0.09 -0.05 -0.03 -0.01 46 1 -0.19 0.03 -0.10 0.07 -0.18 0.36 -0.07 0.19 -0.32 47 1 -0.16 0.13 0.02 0.05 -0.10 0.16 -0.04 0.08 -0.02 48 1 -0.17 0.13 0.01 0.19 -0.30 0.08 -0.27 0.29 -0.00 13 14 15 A A A Frequencies -- 152.5140 158.4148 178.6330 Red. masses -- 7.8119 8.0126 6.3634 Frc consts -- 0.1071 0.1185 0.1196 IR Inten -- 1.0392 3.3336 2.9464 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.06 0.02 -0.05 -0.06 -0.03 0.04 0.03 2 9 0.17 0.35 0.03 0.20 0.07 0.13 0.17 -0.10 0.11 3 9 0.16 0.13 0.12 0.06 0.14 -0.05 0.01 0.14 -0.16 4 8 -0.08 -0.03 -0.09 0.03 -0.06 -0.01 0.07 0.01 0.08 5 7 0.02 -0.07 -0.05 -0.09 -0.00 0.04 -0.07 0.11 0.01 6 7 0.02 -0.01 -0.00 -0.08 -0.01 0.02 -0.11 0.03 -0.02 7 7 -0.00 0.03 0.02 -0.10 -0.03 -0.03 -0.02 -0.04 -0.01 8 7 -0.01 -0.05 -0.02 0.00 0.13 0.07 -0.02 -0.00 0.05 9 7 0.04 -0.08 -0.04 0.05 0.24 0.05 -0.07 -0.13 0.02 10 6 0.00 0.05 0.04 -0.08 -0.02 -0.02 -0.08 -0.06 -0.03 11 6 0.00 -0.05 -0.03 -0.11 -0.03 0.00 -0.02 0.07 0.01 12 6 0.01 -0.05 -0.01 -0.06 -0.06 -0.01 -0.04 0.07 -0.07 13 6 -0.06 0.00 -0.04 0.03 -0.06 -0.03 0.06 -0.02 -0.00 14 6 -0.05 -0.02 -0.01 0.02 -0.02 -0.03 0.02 0.05 0.05 15 6 0.03 -0.14 0.08 -0.12 0.06 -0.07 -0.10 0.01 0.13 16 6 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.01 0.08 0.07 17 6 0.03 -0.10 -0.01 -0.03 0.18 0.07 -0.03 -0.14 -0.05 18 6 0.02 -0.09 -0.03 -0.03 0.20 0.10 -0.03 -0.11 -0.01 19 6 0.00 0.02 0.03 0.02 -0.09 0.00 0.02 0.07 -0.02 20 6 0.02 -0.06 -0.02 -0.03 0.12 0.09 -0.02 -0.09 -0.02 21 6 0.01 -0.02 0.02 -0.03 0.02 0.01 0.03 -0.04 0.03 22 6 -0.01 0.05 0.06 -0.00 -0.15 -0.06 0.05 0.07 0.03 23 6 -0.02 0.07 0.07 0.03 -0.21 -0.04 0.03 0.12 -0.02 24 6 -0.02 0.05 0.05 0.05 -0.16 0.01 -0.02 0.08 -0.06 25 6 0.00 -0.02 0.01 0.03 0.01 0.07 -0.05 -0.03 -0.06 26 6 -0.07 0.04 -0.03 0.07 -0.05 -0.02 0.10 -0.10 -0.04 27 6 -0.05 0.03 -0.01 0.06 -0.02 -0.05 0.08 -0.07 -0.09 28 6 -0.01 -0.00 -0.02 0.01 0.00 -0.05 0.02 0.01 -0.08 29 6 -0.12 -0.15 -0.15 -0.08 -0.08 -0.05 -0.02 -0.00 -0.01 30 6 -0.10 -0.10 -0.15 -0.04 -0.09 -0.01 0.01 -0.04 0.04 31 6 -0.01 0.08 -0.05 0.07 -0.03 0.02 0.09 -0.09 0.02 32 1 -0.00 0.10 0.08 -0.07 -0.02 -0.04 -0.09 -0.14 -0.05 33 1 0.00 -0.08 -0.06 -0.13 -0.03 0.01 0.01 0.12 0.03 34 1 -0.07 -0.05 -0.09 0.06 0.00 0.01 0.04 0.04 0.10 35 1 -0.08 -0.05 -0.08 0.06 0.03 0.04 0.08 0.10 0.04 36 1 0.05 -0.12 -0.00 -0.05 0.20 0.06 -0.03 -0.21 -0.09 37 1 0.02 -0.04 0.02 -0.06 0.07 -0.01 0.05 -0.07 0.08 38 1 -0.02 0.07 0.08 -0.03 -0.21 -0.11 0.10 0.11 0.07 39 1 -0.03 0.07 0.06 0.08 -0.22 0.02 -0.05 0.13 -0.10 40 1 0.01 -0.04 -0.01 0.05 0.06 0.12 -0.10 -0.05 -0.09 41 1 -0.03 0.06 0.03 0.09 0.00 -0.07 0.11 -0.06 -0.13 42 1 -0.15 -0.24 -0.19 -0.15 -0.11 -0.07 -0.05 0.03 0.01 43 1 -0.11 -0.13 -0.20 -0.08 -0.11 0.01 -0.01 -0.04 0.10 44 1 0.01 -0.03 0.05 -0.08 -0.08 -0.04 -0.05 0.04 -0.16 45 1 0.05 -0.07 -0.01 -0.09 -0.06 -0.02 -0.11 0.12 -0.07 46 1 -0.02 -0.20 0.29 -0.15 0.03 -0.20 -0.24 -0.15 0.24 47 1 -0.04 -0.05 0.03 -0.12 0.08 -0.02 -0.22 0.21 0.13 48 1 0.20 -0.26 0.01 -0.19 0.13 -0.02 0.04 -0.07 0.08 16 17 18 A A A Frequencies -- 195.8833 198.8234 226.6258 Red. masses -- 4.3290 3.2375 2.8136 Frc consts -- 0.0979 0.0754 0.0851 IR Inten -- 2.1235 0.5559 0.8695 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.01 0.01 0.00 0.00 -0.06 -0.05 0.11 2 9 -0.00 0.07 -0.08 0.04 0.00 0.11 0.04 -0.03 -0.02 3 9 0.01 0.03 -0.04 0.04 0.03 0.09 -0.02 0.03 -0.11 4 8 0.03 0.04 -0.01 0.00 0.04 0.07 -0.05 -0.02 0.03 5 7 0.02 0.01 -0.00 0.01 0.05 -0.12 0.01 -0.02 0.03 6 7 0.02 0.01 -0.00 -0.06 0.00 -0.09 0.03 -0.00 0.02 7 7 0.03 0.00 0.00 0.07 0.02 0.05 -0.01 0.00 -0.01 8 7 -0.05 -0.12 0.06 0.02 -0.04 -0.03 -0.06 0.06 -0.00 9 7 -0.08 -0.05 0.14 0.00 0.00 -0.03 0.03 0.00 -0.05 10 6 0.02 0.00 0.00 -0.03 -0.02 0.02 0.02 0.01 -0.00 11 6 0.03 0.01 -0.00 0.09 0.06 -0.04 -0.02 -0.02 0.01 12 6 0.02 0.01 0.00 -0.01 0.10 -0.10 0.00 -0.01 0.03 13 6 0.01 0.02 -0.00 -0.02 0.00 0.00 -0.02 0.01 0.01 14 6 0.02 -0.04 0.02 -0.01 -0.02 -0.01 -0.05 0.02 -0.00 15 6 0.05 0.05 -0.07 0.04 0.03 -0.08 0.08 0.00 -0.03 16 6 -0.00 -0.11 0.01 0.01 -0.05 -0.03 -0.09 0.03 0.02 17 6 -0.12 0.03 0.08 0.01 0.03 0.01 0.04 -0.04 0.05 18 6 -0.10 -0.04 0.10 0.01 -0.00 -0.02 0.02 0.02 -0.01 19 6 0.10 0.01 -0.04 -0.02 0.00 -0.00 -0.05 0.00 0.03 20 6 -0.08 -0.02 0.11 0.01 -0.00 -0.02 0.04 0.01 -0.05 21 6 0.03 -0.03 0.13 -0.01 0.00 -0.02 0.00 0.00 -0.06 22 6 0.15 -0.02 0.02 -0.02 0.00 -0.01 -0.05 0.01 -0.01 23 6 0.13 -0.00 -0.07 -0.03 0.01 0.00 -0.05 0.01 0.04 24 6 0.01 0.02 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.03 25 6 -0.10 0.00 0.03 0.01 -0.00 -0.01 0.05 -0.01 -0.02 26 6 -0.01 0.03 -0.03 -0.06 -0.08 -0.01 0.05 0.01 -0.01 27 6 -0.01 0.03 -0.04 -0.08 -0.12 -0.01 0.08 0.04 -0.01 28 6 0.00 0.02 -0.05 -0.03 -0.05 0.04 0.03 0.03 -0.04 29 6 0.01 0.02 -0.06 -0.02 -0.03 0.06 0.01 0.01 -0.03 30 6 0.01 0.02 -0.06 -0.03 -0.03 0.05 0.02 -0.00 -0.02 31 6 0.01 0.04 -0.05 -0.03 -0.04 0.04 0.05 -0.00 -0.02 32 1 0.02 -0.00 0.00 -0.07 -0.07 0.07 0.03 0.02 -0.02 33 1 0.03 0.01 -0.00 0.17 0.10 -0.06 -0.04 -0.03 0.02 34 1 0.02 0.01 -0.01 -0.01 0.07 0.08 -0.08 -0.02 0.03 35 1 0.00 -0.05 0.07 -0.03 -0.04 0.02 -0.07 -0.01 -0.05 36 1 -0.16 0.08 0.08 0.02 0.06 0.03 0.10 -0.08 0.06 37 1 0.05 -0.05 0.23 -0.01 -0.00 -0.04 -0.00 0.01 -0.11 38 1 0.24 -0.03 0.04 -0.03 0.01 -0.01 -0.09 0.02 -0.01 39 1 -0.02 0.06 -0.17 -0.00 -0.00 0.02 0.02 -0.03 0.07 40 1 -0.18 0.01 0.01 0.01 -0.00 -0.01 0.09 -0.01 -0.02 41 1 -0.00 0.03 -0.04 -0.10 -0.13 -0.01 0.09 0.05 -0.02 42 1 0.01 0.01 -0.07 0.02 0.02 0.08 -0.02 -0.02 -0.05 43 1 0.01 0.02 -0.06 0.01 0.01 0.07 -0.00 -0.02 -0.01 44 1 0.00 0.01 0.03 0.03 0.10 -0.18 0.01 0.00 0.05 45 1 0.03 -0.02 -0.00 -0.03 0.20 -0.07 0.00 -0.03 0.02 46 1 0.24 0.27 -0.36 0.26 0.30 -0.37 0.37 0.35 -0.29 47 1 0.23 -0.23 0.03 0.26 -0.30 0.08 0.35 -0.41 0.15 48 1 -0.28 0.18 0.02 -0.36 0.13 0.01 -0.36 0.06 0.04 19 20 21 A A A Frequencies -- 235.5943 251.1462 268.1672 Red. masses -- 2.3897 7.1354 4.9485 Frc consts -- 0.0781 0.2652 0.2097 IR Inten -- 0.2341 0.1595 0.2674 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.07 0.07 0.02 -0.09 0.10 0.09 -0.04 0.06 2 9 0.01 -0.01 0.00 -0.03 0.05 -0.08 0.01 0.03 0.01 3 9 -0.02 -0.01 -0.03 0.07 0.10 0.02 -0.05 -0.08 -0.01 4 8 0.00 0.03 0.04 0.17 0.12 0.01 0.04 0.00 -0.04 5 7 0.01 0.05 -0.06 0.03 0.07 0.19 -0.01 0.02 -0.09 6 7 -0.03 0.02 -0.04 0.12 0.05 0.11 -0.06 0.00 -0.06 7 7 0.06 0.00 0.02 0.02 -0.02 -0.06 0.02 0.00 0.03 8 7 -0.05 -0.07 -0.05 0.03 -0.08 -0.01 0.09 -0.09 0.02 9 7 0.02 0.01 -0.00 -0.09 0.05 -0.10 -0.12 0.05 -0.08 10 6 -0.00 -0.01 0.01 0.10 -0.01 -0.05 -0.04 -0.01 0.02 11 6 0.07 0.04 -0.02 -0.01 0.03 0.11 0.04 0.02 -0.05 12 6 -0.00 0.05 -0.03 0.04 0.00 0.08 -0.01 -0.00 -0.03 13 6 -0.01 0.01 0.01 0.06 -0.00 0.02 0.01 -0.02 -0.01 14 6 -0.02 -0.03 -0.02 0.05 -0.04 0.06 0.03 -0.05 0.05 15 6 0.01 0.03 -0.09 -0.07 0.00 0.07 -0.13 -0.10 0.14 16 6 -0.06 -0.09 -0.03 0.01 -0.09 0.02 0.09 -0.07 0.04 17 6 -0.00 0.05 0.08 0.04 0.04 0.11 0.05 0.01 0.07 18 6 -0.00 0.01 0.00 0.03 0.01 0.02 0.04 -0.02 0.03 19 6 -0.01 -0.01 0.02 -0.11 0.00 -0.08 -0.09 -0.00 -0.13 20 6 0.02 0.02 -0.01 0.01 0.04 -0.02 -0.02 0.02 0.02 21 6 0.00 0.01 -0.01 -0.06 0.03 -0.06 -0.07 0.03 0.00 22 6 -0.01 -0.01 -0.00 -0.09 0.01 -0.06 -0.06 -0.00 -0.04 23 6 -0.01 -0.01 0.02 -0.09 0.00 -0.08 -0.07 -0.01 -0.11 24 6 0.01 -0.01 0.02 -0.03 0.01 -0.05 -0.04 0.02 -0.07 25 6 0.02 0.01 0.01 -0.00 0.05 -0.05 -0.05 0.06 -0.03 26 6 0.03 0.02 0.01 -0.09 -0.09 -0.05 0.04 0.07 0.03 27 6 0.05 0.05 0.02 -0.20 -0.20 -0.14 0.14 0.18 0.10 28 6 0.02 0.02 0.00 -0.07 -0.06 -0.07 0.05 0.07 0.04 29 6 -0.00 -0.01 -0.01 0.03 0.04 -0.03 -0.01 -0.02 -0.01 30 6 0.00 0.00 -0.00 0.01 0.00 -0.04 0.00 0.01 0.00 31 6 0.02 0.01 0.00 -0.05 -0.04 -0.06 0.02 0.05 0.02 32 1 -0.03 -0.05 0.03 0.15 -0.04 -0.15 -0.07 -0.03 0.07 33 1 0.12 0.07 -0.03 -0.08 0.04 0.15 0.10 0.03 -0.07 34 1 -0.04 0.01 0.03 0.16 0.05 -0.01 0.09 0.00 -0.04 35 1 -0.02 -0.03 -0.02 0.09 0.01 0.09 0.03 -0.05 0.11 36 1 0.03 0.11 0.14 0.09 0.12 0.17 0.06 0.07 0.11 37 1 0.00 0.01 -0.04 -0.07 0.05 -0.12 -0.09 0.05 -0.02 38 1 -0.03 -0.01 -0.01 -0.09 0.01 -0.06 -0.02 0.00 -0.03 39 1 0.02 -0.02 0.04 -0.01 -0.02 -0.00 -0.03 0.00 -0.05 40 1 0.04 0.01 0.01 -0.01 0.05 -0.05 -0.11 0.06 -0.03 41 1 0.06 0.06 0.03 -0.23 -0.25 -0.18 0.18 0.23 0.12 42 1 -0.03 -0.04 -0.02 0.14 0.17 0.05 -0.10 -0.11 -0.07 43 1 -0.01 -0.02 -0.01 0.06 0.07 0.01 -0.03 -0.04 -0.03 44 1 -0.00 0.05 -0.05 0.04 0.01 0.09 -0.05 -0.03 -0.04 45 1 0.02 0.08 -0.01 -0.02 -0.05 0.04 0.05 0.01 -0.01 46 1 -0.23 -0.26 0.21 -0.17 -0.11 0.06 -0.07 -0.03 -0.03 47 1 -0.25 0.37 -0.40 -0.13 0.12 0.09 -0.02 -0.19 0.41 48 1 0.52 0.02 -0.13 -0.03 -0.01 0.06 -0.43 -0.15 0.14 22 23 24 A A A Frequencies -- 287.1670 305.3324 312.4231 Red. masses -- 6.7766 4.3480 6.4675 Frc consts -- 0.3293 0.2388 0.3719 IR Inten -- 0.2656 0.3269 1.8719 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.08 -0.08 -0.08 -0.01 -0.08 -0.09 0.02 -0.01 2 9 -0.02 0.04 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 3 9 -0.01 -0.02 0.02 -0.00 -0.02 0.00 -0.01 -0.01 -0.01 4 8 0.08 0.02 -0.01 -0.03 -0.03 -0.04 0.24 0.31 0.16 5 7 -0.00 -0.01 -0.01 0.01 0.17 0.09 0.03 -0.22 -0.09 6 7 -0.01 -0.01 -0.01 0.02 0.11 0.06 0.07 -0.13 -0.05 7 7 -0.00 0.00 0.00 0.09 -0.04 -0.03 -0.06 0.07 0.03 8 7 -0.02 0.11 0.09 -0.05 -0.08 -0.11 -0.05 -0.02 -0.06 9 7 0.05 -0.14 -0.08 0.08 0.00 0.07 0.05 0.01 0.05 10 6 -0.01 0.00 0.01 0.05 -0.04 -0.03 0.01 0.06 0.03 11 6 -0.00 -0.01 -0.01 0.08 0.11 0.06 -0.05 -0.14 -0.05 12 6 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.03 0.02 -0.00 13 6 0.03 -0.02 -0.00 -0.00 -0.01 -0.02 0.00 0.03 0.01 14 6 0.04 -0.04 0.00 -0.04 -0.03 -0.04 0.00 -0.04 -0.04 15 6 -0.07 -0.03 0.03 -0.15 -0.17 0.10 -0.17 -0.07 0.04 16 6 0.02 -0.02 0.00 -0.06 -0.03 -0.07 -0.06 0.00 -0.03 17 6 -0.08 0.27 0.13 -0.04 0.06 -0.05 -0.02 -0.04 -0.06 18 6 -0.06 0.14 0.10 -0.02 -0.01 -0.06 -0.02 -0.02 -0.05 19 6 -0.06 0.20 0.12 0.06 -0.05 0.07 0.04 -0.05 0.04 20 6 0.02 -0.13 -0.05 0.02 0.04 -0.03 0.02 0.04 -0.03 21 6 0.08 -0.21 -0.11 0.03 0.05 -0.02 0.02 0.05 -0.02 22 6 0.03 0.00 0.02 0.02 0.01 -0.00 0.01 0.01 -0.01 23 6 -0.07 0.20 0.13 0.05 -0.04 0.05 0.04 -0.04 0.03 24 6 -0.01 -0.00 -0.03 0.03 -0.02 0.06 0.03 -0.01 0.04 25 6 0.05 -0.20 -0.13 0.04 0.02 0.03 0.03 0.03 0.03 26 6 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 27 6 0.02 0.04 0.02 0.02 0.03 0.01 0.02 0.03 0.02 28 6 0.00 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 29 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 31 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 32 1 -0.01 0.01 0.01 0.05 -0.14 -0.09 0.03 0.20 0.08 33 1 0.00 -0.01 -0.02 0.11 0.18 0.09 -0.11 -0.22 -0.08 34 1 0.13 0.06 0.00 -0.09 -0.10 -0.06 0.18 0.29 0.16 35 1 0.06 -0.01 0.02 -0.05 -0.03 -0.07 0.05 0.01 -0.06 36 1 -0.11 0.32 0.13 -0.05 0.12 -0.02 -0.01 -0.05 -0.06 37 1 0.14 -0.32 -0.17 0.03 0.05 -0.01 0.01 0.07 -0.01 38 1 0.06 0.01 0.03 -0.03 -0.01 -0.03 -0.04 0.00 -0.02 39 1 -0.01 0.01 -0.06 0.03 -0.01 0.06 0.03 -0.01 0.05 40 1 0.06 -0.28 -0.20 0.10 0.03 0.05 0.08 0.04 0.05 41 1 0.03 0.06 0.02 0.03 0.04 0.02 0.04 0.05 0.03 42 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 43 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 -0.02 -0.03 -0.05 -0.01 0.04 0.12 0.12 0.00 45 1 0.00 -0.00 -0.01 0.05 -0.01 0.02 -0.07 0.06 -0.00 46 1 -0.09 -0.05 -0.06 -0.09 -0.09 0.01 -0.20 -0.10 -0.07 47 1 -0.06 -0.02 0.13 -0.04 -0.26 0.42 -0.14 -0.05 0.24 48 1 -0.17 -0.04 0.03 -0.46 -0.32 0.05 -0.34 -0.12 0.03 25 26 27 A A A Frequencies -- 317.8989 338.3535 381.2723 Red. masses -- 6.2489 9.7807 3.8177 Frc consts -- 0.3721 0.6597 0.3270 IR Inten -- 4.0745 4.5995 0.9340 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.01 -0.10 -0.02 0.05 -0.02 -0.03 -0.03 -0.04 2 9 0.03 0.00 -0.05 -0.17 0.30 -0.28 -0.03 -0.08 -0.02 3 9 -0.03 0.11 -0.13 -0.10 0.15 -0.12 0.05 0.06 0.01 4 8 -0.26 -0.00 0.28 0.13 -0.21 0.24 0.01 0.03 -0.05 5 7 0.04 -0.09 0.01 -0.02 0.06 -0.07 -0.02 -0.00 -0.10 6 7 0.08 -0.04 0.01 -0.08 0.02 -0.06 -0.09 -0.02 -0.08 7 7 -0.01 0.03 -0.00 0.03 -0.01 0.03 -0.01 -0.00 0.05 8 7 0.07 -0.13 -0.04 -0.02 0.03 0.02 -0.01 -0.09 -0.03 9 7 -0.02 0.00 -0.01 0.02 0.01 0.00 0.02 0.01 0.01 10 6 0.05 0.04 0.00 -0.05 -0.04 0.01 -0.07 -0.02 0.03 11 6 -0.01 -0.05 0.01 0.04 0.05 -0.04 0.01 -0.00 -0.07 12 6 -0.03 0.11 0.05 0.02 -0.11 0.01 0.01 -0.10 0.11 13 6 -0.13 0.09 0.07 0.13 -0.19 0.10 0.02 0.04 0.04 14 6 -0.09 0.03 0.03 0.09 -0.06 0.01 0.02 0.11 0.09 15 6 0.00 -0.05 0.09 -0.02 0.01 -0.03 0.07 0.08 0.15 16 6 0.07 -0.07 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.02 17 6 -0.00 0.15 0.03 -0.00 -0.08 -0.06 -0.04 0.06 0.02 18 6 0.02 -0.01 0.00 -0.00 -0.01 -0.02 -0.02 -0.03 -0.01 19 6 -0.01 0.01 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.02 20 6 -0.00 -0.01 0.01 0.03 0.04 -0.04 0.02 0.03 -0.03 21 6 -0.01 -0.01 0.01 0.02 0.04 -0.05 0.01 0.04 -0.03 22 6 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 23 6 -0.01 0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.01 0.01 24 6 -0.01 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.02 25 6 -0.01 -0.00 -0.00 0.05 0.03 -0.01 0.04 0.02 -0.01 26 6 0.01 -0.01 0.01 0.02 -0.09 0.12 0.05 0.06 0.03 27 6 0.02 -0.05 0.01 0.02 -0.05 0.07 -0.05 -0.06 -0.04 28 6 0.02 -0.02 -0.00 -0.01 -0.03 0.06 -0.06 -0.08 -0.05 29 6 0.02 -0.02 0.00 -0.01 -0.04 0.08 -0.05 -0.08 -0.05 30 6 0.02 -0.00 -0.03 0.04 -0.08 0.09 0.07 0.07 0.02 31 6 0.03 -0.01 -0.03 0.00 -0.05 0.09 0.09 0.09 0.04 32 1 0.07 0.09 -0.00 -0.09 -0.09 0.04 -0.11 -0.03 0.08 33 1 -0.06 -0.08 0.01 0.12 0.09 -0.05 0.08 0.01 -0.10 34 1 -0.42 0.04 0.30 0.04 -0.10 0.28 0.05 -0.03 -0.07 35 1 -0.20 -0.07 0.11 0.20 0.06 -0.04 0.03 0.12 0.10 36 1 -0.05 0.27 0.06 -0.02 -0.13 -0.10 -0.06 0.14 0.05 37 1 -0.01 -0.02 -0.00 0.01 0.05 -0.07 0.01 0.05 -0.06 38 1 0.02 -0.01 0.00 -0.06 0.01 -0.03 -0.04 -0.00 -0.04 39 1 -0.01 0.01 -0.01 0.04 -0.02 0.05 0.03 -0.01 0.04 40 1 -0.02 -0.01 -0.01 0.09 0.04 0.01 0.07 0.02 -0.00 41 1 0.00 -0.07 0.04 0.02 -0.05 0.08 -0.07 -0.08 -0.05 42 1 0.06 -0.03 0.00 -0.00 -0.05 0.08 -0.08 -0.11 -0.07 43 1 0.03 -0.00 -0.03 0.01 -0.09 0.14 0.08 0.08 0.02 44 1 0.12 0.20 0.03 -0.14 -0.23 -0.05 -0.21 -0.16 0.40 45 1 -0.10 0.17 0.05 0.13 -0.06 0.05 0.33 -0.35 0.11 46 1 0.02 -0.04 0.24 -0.03 -0.00 -0.16 0.13 0.14 0.22 47 1 -0.00 -0.05 0.07 -0.01 0.02 0.01 0.11 0.01 0.17 48 1 0.07 -0.16 0.03 -0.10 0.08 0.01 0.06 0.01 0.12 28 29 30 A A A Frequencies -- 392.9132 408.5930 409.4121 Red. masses -- 5.6447 2.4639 3.0597 Frc consts -- 0.5134 0.2424 0.3022 IR Inten -- 2.4488 2.2701 0.0656 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.04 0.04 0.03 0.03 0.01 -0.00 0.00 -0.00 2 9 -0.07 -0.09 -0.04 0.04 -0.01 0.03 0.01 -0.00 0.00 3 9 0.06 0.07 0.04 -0.01 -0.01 -0.04 0.00 -0.01 0.01 4 8 -0.03 0.02 0.07 -0.02 0.07 0.04 -0.00 -0.00 0.01 5 7 0.01 0.02 0.01 -0.01 0.04 -0.05 -0.00 0.00 -0.00 6 7 0.03 0.03 0.01 -0.03 0.03 -0.04 -0.00 0.00 -0.00 7 7 0.04 -0.00 -0.01 0.05 -0.01 0.03 0.00 0.00 0.00 8 7 0.01 0.12 0.04 0.00 0.06 0.03 0.00 -0.01 -0.00 9 7 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.04 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 11 6 0.04 0.02 0.02 0.05 0.04 -0.02 0.00 0.00 -0.00 12 6 -0.02 0.01 0.02 -0.00 -0.10 0.15 0.00 -0.01 0.01 13 6 -0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.00 -0.00 0.00 14 6 -0.04 -0.12 -0.12 -0.04 -0.04 -0.04 -0.00 -0.00 -0.00 15 6 -0.12 -0.13 -0.15 -0.05 -0.04 -0.07 -0.00 -0.00 -0.00 16 6 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 0.04 -0.07 -0.03 0.02 -0.04 -0.02 -0.00 -0.01 -0.00 18 6 0.02 0.04 0.02 0.00 0.03 0.02 -0.00 -0.01 -0.00 19 6 0.00 0.04 -0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.03 -0.03 0.04 -0.01 0.00 0.02 -0.00 0.01 0.01 21 6 -0.01 -0.04 0.04 -0.01 -0.01 0.01 0.08 -0.16 -0.12 22 6 0.01 -0.01 0.02 0.01 -0.02 -0.00 -0.07 0.16 0.12 23 6 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 24 6 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 0.08 -0.16 -0.12 25 6 -0.04 -0.03 0.01 -0.01 -0.02 -0.00 -0.08 0.17 0.13 26 6 0.05 0.07 0.03 -0.01 0.02 -0.00 0.00 0.00 -0.00 27 6 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 -0.00 0.00 -0.01 28 6 -0.10 -0.11 -0.07 0.04 0.02 0.01 -0.00 0.01 -0.00 29 6 -0.15 -0.17 -0.10 0.07 0.06 0.03 0.00 0.01 -0.01 30 6 0.14 0.18 0.08 -0.05 -0.06 -0.07 -0.00 0.00 -0.01 31 6 0.14 0.18 0.08 -0.04 -0.04 -0.05 -0.00 -0.00 -0.01 32 1 0.04 -0.02 -0.02 -0.03 -0.07 0.03 -0.00 -0.00 0.00 33 1 0.05 0.04 0.03 0.12 0.07 -0.04 0.01 0.00 -0.00 34 1 -0.07 0.06 0.08 0.01 0.12 0.06 0.01 0.02 0.02 35 1 -0.08 -0.17 -0.13 -0.08 -0.08 -0.04 -0.00 -0.00 0.00 36 1 0.06 -0.17 -0.06 0.01 -0.09 -0.04 -0.00 0.03 0.01 37 1 -0.01 -0.06 0.06 -0.00 -0.01 0.02 0.17 -0.35 -0.27 38 1 0.05 -0.01 0.04 0.03 -0.03 -0.01 -0.14 0.32 0.24 39 1 -0.02 -0.00 -0.05 -0.00 -0.00 -0.02 0.17 -0.36 -0.26 40 1 -0.07 -0.03 -0.00 -0.01 -0.03 -0.02 -0.14 0.32 0.24 41 1 -0.01 0.00 0.01 -0.06 -0.06 -0.01 -0.00 0.00 -0.01 42 1 -0.24 -0.29 -0.17 0.14 0.10 0.05 0.00 0.01 -0.00 43 1 0.18 0.22 0.10 -0.07 -0.09 -0.11 -0.01 -0.00 -0.00 44 1 -0.01 0.02 0.04 -0.24 -0.15 0.54 -0.01 -0.01 0.03 45 1 0.00 0.02 0.03 0.37 -0.42 0.14 0.02 -0.02 0.01 46 1 -0.18 -0.20 -0.24 -0.07 -0.07 -0.08 -0.00 -0.00 0.00 47 1 -0.15 -0.06 -0.11 -0.07 -0.01 -0.08 -0.00 0.00 -0.00 48 1 -0.16 -0.08 -0.13 -0.03 -0.02 -0.06 0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 413.7056 434.8710 465.7227 Red. masses -- 7.2791 5.7214 12.1296 Frc consts -- 0.7340 0.6375 1.5501 IR Inten -- 4.8764 0.9432 0.4614 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.04 -0.02 -0.01 0.08 -0.03 0.00 -0.01 -0.00 2 9 0.10 -0.06 -0.02 -0.01 -0.00 0.04 -0.30 0.10 0.28 3 9 0.02 -0.14 0.21 0.01 0.04 -0.08 0.35 -0.17 -0.23 4 8 -0.01 -0.14 0.27 -0.05 0.04 -0.10 -0.02 -0.05 0.16 5 7 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.00 0.00 0.00 6 7 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 8 7 -0.02 -0.06 0.06 -0.00 -0.12 0.12 -0.02 -0.01 0.02 9 7 0.01 -0.00 -0.03 0.03 -0.04 -0.08 -0.01 0.02 0.00 10 6 -0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 12 6 0.01 -0.04 -0.01 -0.02 0.05 -0.02 0.01 -0.04 -0.02 13 6 0.05 -0.07 0.03 -0.06 0.03 -0.01 0.04 -0.02 -0.04 14 6 0.05 -0.03 0.04 0.02 -0.08 0.07 0.02 0.01 -0.01 15 6 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 16 6 0.02 -0.05 0.02 0.06 -0.13 0.05 0.00 0.01 0.00 17 6 -0.05 -0.08 -0.01 -0.11 -0.20 -0.04 -0.01 0.01 0.02 18 6 -0.04 -0.02 0.05 -0.10 -0.02 0.13 -0.01 -0.02 0.01 19 6 -0.06 0.00 0.04 -0.15 0.10 0.14 0.00 -0.04 -0.02 20 6 0.04 0.07 -0.00 0.02 0.22 0.08 0.03 -0.03 -0.03 21 6 0.02 0.05 -0.05 0.05 0.06 -0.08 0.01 0.00 -0.01 22 6 -0.00 -0.02 -0.05 0.01 -0.07 -0.11 -0.01 0.02 0.01 23 6 -0.02 0.01 0.01 -0.05 0.05 0.05 0.00 -0.01 -0.01 24 6 0.04 -0.00 0.01 0.11 -0.08 -0.04 -0.00 0.02 0.02 25 6 0.08 0.02 -0.04 0.12 0.06 -0.04 0.02 0.00 -0.01 26 6 0.02 -0.02 -0.02 -0.05 0.01 -0.02 -0.07 0.07 -0.06 27 6 -0.08 0.15 -0.14 0.03 -0.01 0.05 -0.04 0.15 -0.18 28 6 -0.12 0.18 -0.13 0.05 -0.06 0.03 0.21 -0.03 -0.29 29 6 -0.09 0.20 -0.22 0.02 -0.08 0.03 0.04 -0.03 -0.02 30 6 -0.05 0.08 -0.07 0.03 0.02 -0.00 0.01 -0.05 0.11 31 6 0.05 -0.01 -0.08 -0.03 0.02 -0.00 -0.24 0.08 0.19 32 1 -0.01 -0.02 -0.00 0.02 0.02 -0.01 0.00 -0.01 -0.01 33 1 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 34 1 -0.17 -0.00 0.32 0.06 0.02 -0.11 -0.16 0.05 0.20 35 1 0.06 -0.02 0.06 -0.05 -0.14 0.16 0.02 0.02 -0.00 36 1 -0.11 -0.09 -0.05 -0.22 -0.24 -0.12 -0.03 0.02 0.01 37 1 0.01 0.07 -0.10 0.07 0.01 -0.24 -0.01 0.03 -0.00 38 1 -0.02 -0.07 -0.10 0.02 -0.20 -0.23 -0.03 0.05 0.03 39 1 0.07 -0.04 0.05 0.20 -0.25 -0.06 -0.01 0.05 0.05 40 1 0.13 -0.01 -0.05 0.21 -0.02 -0.09 0.01 0.02 0.01 41 1 0.02 0.17 -0.30 0.02 0.01 0.13 -0.11 0.14 0.00 42 1 -0.16 0.25 -0.20 0.04 -0.12 0.02 -0.24 0.18 0.03 43 1 -0.13 0.06 0.08 0.09 0.05 -0.06 0.12 -0.01 -0.07 44 1 -0.03 -0.07 -0.01 0.05 0.08 -0.06 -0.03 -0.04 0.05 45 1 0.03 -0.05 -0.00 -0.08 0.10 -0.02 0.04 -0.11 -0.04 46 1 -0.02 -0.01 -0.02 -0.03 -0.04 -0.06 0.00 0.01 0.00 47 1 -0.01 0.04 -0.01 -0.03 0.04 -0.08 0.00 0.01 0.01 48 1 0.02 0.06 0.03 0.06 0.10 0.04 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 473.9672 482.1022 536.8473 Red. masses -- 3.4298 4.7953 2.5663 Frc consts -- 0.4540 0.6567 0.4358 IR Inten -- 7.0260 1.4101 63.1668 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.03 0.01 -0.03 0.04 0.05 0.00 0.04 2 9 -0.04 -0.01 -0.01 0.00 0.03 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.02 0.00 0.02 -0.01 0.01 0.01 -0.00 -0.01 4 8 0.00 -0.03 -0.00 0.02 0.01 0.05 -0.03 -0.04 -0.02 5 7 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 6 7 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 7 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.01 -0.02 -0.06 0.03 -0.03 -0.16 0.02 0.01 0.01 9 7 0.02 -0.04 -0.01 0.04 -0.08 -0.01 0.11 -0.02 0.10 10 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 11 6 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 12 6 0.00 0.05 -0.01 0.02 -0.05 0.00 -0.01 0.00 0.00 13 6 0.05 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.02 14 6 0.02 0.03 -0.04 -0.04 0.09 -0.02 -0.02 -0.02 0.03 15 6 -0.02 -0.03 0.01 0.02 0.04 0.04 0.01 0.01 0.02 16 6 -0.01 0.02 -0.03 -0.04 0.06 -0.05 0.03 -0.07 -0.02 17 6 0.04 -0.02 -0.02 0.10 0.00 -0.05 -0.03 -0.02 0.02 18 6 0.02 0.03 -0.02 0.06 0.06 -0.09 -0.05 0.02 -0.04 19 6 -0.02 0.11 0.06 -0.00 0.21 0.10 0.08 -0.04 0.09 20 6 -0.06 0.07 0.07 -0.13 0.12 0.12 -0.09 0.02 -0.09 21 6 -0.02 -0.00 0.03 -0.06 0.00 0.07 -0.05 0.04 -0.09 22 6 0.03 -0.06 -0.03 0.05 -0.12 -0.06 -0.03 0.06 -0.09 23 6 -0.01 0.02 0.02 0.00 0.03 0.03 0.04 -0.00 0.03 24 6 0.00 -0.06 -0.04 -0.01 -0.12 -0.09 -0.08 -0.01 -0.03 25 6 -0.04 -0.00 0.02 -0.10 -0.01 0.04 -0.09 -0.02 -0.05 26 6 0.13 0.13 0.07 -0.06 -0.10 -0.05 0.00 0.00 0.02 27 6 -0.09 -0.10 -0.08 0.06 0.07 0.02 -0.02 -0.00 -0.01 28 6 0.05 0.06 0.01 -0.04 -0.04 -0.04 0.01 0.02 -0.01 29 6 0.05 0.08 0.04 -0.05 -0.03 -0.02 0.00 0.01 -0.01 30 6 -0.10 -0.12 -0.04 0.06 0.06 0.07 0.00 -0.02 -0.00 31 6 0.12 0.13 0.10 -0.09 -0.12 -0.04 0.03 0.02 0.02 32 1 -0.02 0.02 0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 33 1 -0.02 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 34 1 -0.20 -0.23 -0.07 0.01 0.05 0.06 0.63 0.59 0.18 35 1 0.03 0.03 -0.06 0.01 0.13 -0.05 -0.04 -0.03 0.08 36 1 0.07 0.00 0.01 0.19 0.06 0.03 0.00 -0.04 0.02 37 1 0.01 -0.06 0.01 0.00 -0.12 0.05 -0.03 0.02 -0.05 38 1 0.07 -0.14 -0.08 0.14 -0.25 -0.16 -0.12 0.05 -0.12 39 1 0.03 -0.12 -0.12 0.03 -0.21 -0.24 -0.12 0.05 -0.11 40 1 -0.03 -0.05 -0.02 -0.08 -0.10 -0.02 -0.06 0.01 -0.02 41 1 -0.27 -0.33 -0.21 0.21 0.25 0.09 -0.03 -0.03 -0.04 42 1 -0.03 0.04 0.01 -0.02 0.06 0.02 -0.03 -0.01 -0.02 43 1 -0.32 -0.38 -0.17 0.21 0.25 0.20 -0.04 -0.06 -0.01 44 1 0.07 0.06 -0.14 -0.05 -0.07 0.10 0.01 -0.00 -0.04 45 1 -0.09 0.17 0.00 0.08 -0.14 -0.01 -0.03 0.05 0.01 46 1 -0.02 -0.03 0.01 0.08 0.09 0.15 0.02 0.02 0.04 47 1 -0.00 -0.02 0.11 0.06 -0.02 0.06 0.01 -0.01 -0.01 48 1 -0.09 -0.09 -0.02 0.04 -0.06 -0.01 0.02 0.02 0.02 37 38 39 A A A Frequencies -- 545.4372 549.4829 565.6241 Red. masses -- 2.2002 3.9267 5.4821 Frc consts -- 0.3857 0.6985 1.0334 IR Inten -- 85.6503 16.1371 3.3302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.02 -0.02 -0.03 -0.02 0.01 -0.05 0.02 0.01 2 9 -0.00 0.00 -0.02 -0.01 -0.06 0.09 0.01 -0.02 0.05 3 9 0.01 -0.01 -0.00 -0.07 0.04 -0.01 -0.00 0.03 -0.02 4 8 -0.04 -0.03 -0.03 0.04 -0.08 0.13 0.01 -0.05 0.01 5 7 -0.00 0.01 0.00 -0.00 0.01 0.02 0.00 0.00 -0.01 6 7 0.01 -0.00 -0.00 0.00 0.02 0.03 -0.02 -0.02 -0.02 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.01 8 7 0.04 0.02 -0.03 -0.00 -0.02 -0.01 0.04 0.04 -0.01 9 7 -0.07 0.00 -0.06 -0.01 -0.01 -0.02 -0.06 -0.02 0.11 10 6 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 11 6 0.00 -0.01 -0.01 -0.01 0.02 0.03 -0.00 -0.01 -0.02 12 6 -0.01 0.01 0.02 0.04 -0.11 -0.13 0.01 0.04 0.05 13 6 -0.02 -0.00 0.03 0.05 -0.04 -0.10 0.03 0.00 0.06 14 6 -0.03 -0.01 0.03 0.05 0.03 -0.02 0.08 -0.04 0.05 15 6 0.00 0.01 0.02 0.02 0.03 0.02 0.01 0.01 0.05 16 6 0.02 -0.08 -0.03 0.01 0.04 -0.01 0.04 -0.14 -0.04 17 6 0.05 0.02 -0.06 0.01 0.02 0.00 0.04 -0.04 -0.06 18 6 0.06 0.02 -0.01 0.01 -0.02 -0.01 0.02 0.10 0.00 19 6 -0.04 0.06 -0.07 -0.02 0.04 0.01 0.31 0.08 -0.26 20 6 0.05 -0.02 0.05 0.01 -0.01 0.01 -0.01 0.11 -0.00 21 6 0.02 -0.03 0.06 -0.00 0.01 0.02 0.03 -0.01 -0.07 22 6 0.02 -0.04 0.06 0.01 -0.02 0.00 -0.09 -0.05 0.09 23 6 -0.02 -0.00 -0.02 0.00 -0.01 -0.01 -0.10 0.04 0.13 24 6 0.05 0.00 0.02 0.01 -0.01 -0.00 -0.15 -0.06 0.06 25 6 0.05 -0.01 0.04 0.00 0.01 0.02 0.02 -0.03 -0.08 26 6 0.01 -0.01 0.03 -0.08 0.07 -0.10 -0.03 0.05 0.03 27 6 -0.01 0.01 -0.02 -0.01 -0.05 0.08 -0.03 0.02 0.03 28 6 0.00 0.02 -0.02 0.06 -0.01 0.13 -0.03 -0.05 -0.01 29 6 -0.01 0.02 -0.01 0.05 -0.08 0.02 0.05 -0.00 -0.03 30 6 0.01 -0.03 0.02 -0.04 0.12 -0.16 0.01 0.03 -0.08 31 6 0.03 -0.01 0.03 -0.03 0.18 -0.08 -0.05 0.01 -0.06 32 1 0.01 0.01 0.01 0.02 -0.02 -0.03 -0.02 0.01 0.02 33 1 0.01 -0.02 -0.02 -0.02 0.04 0.05 -0.00 -0.02 -0.03 34 1 0.65 0.61 0.17 0.17 0.39 0.29 -0.21 -0.29 -0.07 35 1 -0.05 -0.03 0.08 0.09 0.07 -0.04 0.07 -0.05 0.12 36 1 0.09 -0.03 -0.06 0.02 0.04 0.02 0.11 -0.11 -0.06 37 1 0.01 -0.01 0.06 -0.01 0.03 0.03 0.08 -0.13 -0.27 38 1 0.07 -0.02 0.08 0.01 -0.00 0.01 -0.14 -0.22 -0.07 39 1 0.07 -0.02 0.08 0.01 -0.00 0.02 -0.06 -0.23 0.03 40 1 0.02 0.01 0.05 -0.00 0.03 0.03 0.18 -0.15 -0.14 41 1 -0.01 -0.01 -0.06 -0.15 -0.13 0.19 -0.02 0.06 0.10 42 1 -0.06 0.03 -0.01 0.15 -0.31 -0.08 0.17 0.03 -0.01 43 1 -0.04 -0.06 0.04 -0.02 0.05 -0.40 0.09 0.09 -0.11 44 1 0.00 0.01 -0.02 -0.02 -0.14 -0.07 0.04 0.04 -0.05 45 1 -0.03 0.05 0.03 0.02 -0.20 -0.17 -0.02 0.13 0.07 46 1 0.02 0.03 0.06 0.01 0.02 0.03 -0.03 -0.03 -0.01 47 1 0.01 -0.01 -0.00 0.02 0.04 0.06 -0.00 0.06 0.10 48 1 0.02 0.00 0.02 -0.01 -0.00 0.01 -0.02 0.03 0.06 40 41 42 A A A Frequencies -- 571.3732 574.5838 581.1593 Red. masses -- 5.0627 3.8590 3.5449 Frc consts -- 0.9738 0.7506 0.7054 IR Inten -- 1.1061 9.7190 52.5125 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.00 -0.03 -0.01 -0.00 -0.00 -0.06 0.02 -0.02 2 9 -0.02 0.02 -0.06 0.01 -0.01 0.03 0.01 -0.02 0.01 3 9 -0.01 -0.04 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.04 4 8 0.01 0.10 -0.01 -0.00 -0.04 -0.02 0.05 0.04 0.00 5 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 6 7 0.02 0.03 0.04 -0.01 -0.02 -0.02 0.00 0.02 0.01 7 7 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.00 -0.00 8 7 -0.04 -0.05 0.02 -0.00 0.04 0.04 0.07 0.08 -0.02 9 7 -0.05 -0.06 0.02 0.02 -0.09 -0.02 0.04 -0.01 0.00 10 6 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 11 6 0.01 0.02 0.04 -0.00 -0.01 -0.02 0.01 0.02 0.01 12 6 -0.02 -0.07 -0.08 -0.00 0.05 0.06 -0.01 -0.01 0.02 13 6 -0.08 -0.03 -0.08 0.02 0.01 0.06 -0.06 -0.07 0.06 14 6 -0.12 0.02 0.01 0.05 -0.04 0.01 -0.02 -0.09 0.14 15 6 0.00 0.01 -0.02 -0.01 -0.02 -0.01 0.03 0.04 0.06 16 6 -0.05 0.09 0.06 0.01 -0.02 0.01 0.00 -0.12 0.01 17 6 -0.05 -0.00 0.05 -0.01 0.03 0.02 0.08 0.03 -0.08 18 6 -0.03 -0.06 0.02 -0.00 -0.03 -0.01 0.06 0.07 -0.04 19 6 0.15 0.20 -0.11 -0.00 0.28 0.10 -0.03 -0.01 0.07 20 6 0.06 0.04 -0.05 0.07 -0.10 -0.12 -0.03 -0.05 -0.01 21 6 0.06 0.06 -0.02 0.00 0.07 0.01 -0.05 -0.02 0.00 22 6 -0.06 -0.09 0.08 -0.03 -0.05 0.01 0.01 0.04 -0.04 23 6 -0.05 -0.09 0.03 0.05 -0.21 -0.10 0.04 -0.01 -0.04 24 6 -0.09 -0.08 0.05 -0.04 -0.06 -0.00 0.01 0.02 -0.02 25 6 0.04 0.06 -0.04 -0.02 0.09 0.01 -0.05 -0.02 0.03 26 6 -0.03 -0.13 -0.06 0.01 0.06 0.04 -0.13 -0.11 -0.01 27 6 0.02 -0.03 -0.04 -0.02 0.02 0.02 -0.06 0.02 0.00 28 6 0.11 0.15 0.06 -0.05 -0.07 -0.04 0.12 0.15 0.06 29 6 -0.08 -0.02 0.02 0.04 0.01 -0.02 -0.01 -0.04 -0.08 30 6 0.00 -0.02 0.09 0.01 0.00 -0.05 0.06 0.01 -0.02 31 6 0.10 0.03 0.09 -0.04 -0.02 -0.04 0.05 0.06 0.02 32 1 0.04 -0.02 -0.03 -0.02 0.01 0.02 0.00 -0.02 -0.01 33 1 0.01 0.06 0.07 0.00 -0.03 -0.04 0.02 0.04 0.03 34 1 0.05 0.14 0.01 -0.03 -0.13 -0.04 -0.35 -0.46 -0.16 35 1 -0.10 0.03 -0.03 0.04 -0.05 0.01 -0.02 -0.08 0.20 36 1 -0.14 0.08 0.04 -0.02 -0.03 -0.02 0.16 -0.07 -0.08 37 1 0.00 0.15 -0.10 -0.15 0.38 0.18 -0.06 0.02 0.09 38 1 -0.18 -0.08 0.06 -0.22 0.21 0.19 0.00 0.10 0.01 39 1 -0.06 -0.11 0.17 -0.15 0.17 0.23 -0.04 0.10 -0.04 40 1 0.13 0.12 0.02 -0.08 0.34 0.22 -0.10 0.02 0.04 41 1 -0.05 -0.15 -0.16 0.02 0.08 0.06 -0.14 -0.08 -0.06 42 1 -0.35 -0.21 -0.10 0.16 0.11 0.04 -0.21 -0.27 -0.21 43 1 -0.16 -0.19 0.09 0.08 0.08 -0.04 -0.04 -0.10 -0.09 44 1 -0.07 -0.07 0.06 0.04 0.05 -0.04 -0.01 -0.01 0.01 45 1 0.03 -0.21 -0.11 -0.03 0.15 0.08 0.01 0.03 0.04 46 1 0.08 0.10 0.05 -0.05 -0.06 -0.09 0.05 0.06 0.01 47 1 0.03 -0.08 -0.16 -0.03 0.04 0.02 0.02 -0.00 -0.11 48 1 0.10 0.05 -0.01 -0.04 0.03 0.01 0.12 0.18 0.12 43 44 45 A A A Frequencies -- 614.2887 643.3329 645.2679 Red. masses -- 4.0782 5.1329 4.6657 Frc consts -- 0.9067 1.2516 1.1446 IR Inten -- 1.3028 4.8649 5.9700 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 -0.04 0.16 0.05 -0.00 0.04 -0.00 0.03 2 9 0.01 -0.04 0.05 -0.00 -0.02 0.04 0.00 -0.00 0.01 3 9 -0.01 0.03 -0.04 -0.01 0.03 -0.01 -0.02 -0.02 -0.01 4 8 0.06 -0.05 -0.03 0.12 -0.01 -0.02 -0.02 -0.06 -0.02 5 7 -0.00 0.02 0.00 0.00 -0.02 -0.02 -0.02 0.14 0.13 6 7 0.00 -0.01 -0.02 -0.01 0.03 0.02 0.01 -0.12 -0.11 7 7 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.07 0.06 8 7 -0.00 -0.04 -0.03 -0.17 -0.01 -0.08 -0.07 -0.01 -0.02 9 7 -0.01 0.01 -0.00 -0.04 0.01 -0.04 -0.01 0.01 -0.02 10 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 11 6 0.02 -0.01 -0.02 0.00 0.03 0.02 0.02 -0.12 -0.12 12 6 -0.03 0.05 0.09 0.00 -0.03 -0.03 0.01 0.10 0.11 13 6 -0.03 -0.09 0.13 -0.00 -0.08 0.06 0.07 0.06 0.03 14 6 -0.05 -0.08 0.04 -0.17 0.09 -0.00 0.09 0.07 -0.09 15 6 -0.02 -0.04 -0.08 -0.00 0.04 0.06 0.00 -0.01 -0.02 16 6 -0.08 0.24 0.15 -0.18 -0.16 -0.14 -0.02 -0.02 -0.10 17 6 -0.01 0.05 0.02 -0.04 -0.06 0.03 -0.03 -0.03 0.03 18 6 0.02 -0.13 -0.07 -0.06 0.14 0.04 -0.04 0.03 0.02 19 6 0.00 -0.02 -0.02 -0.04 -0.00 -0.02 -0.03 -0.01 -0.00 20 6 -0.01 0.04 0.03 0.01 -0.02 0.01 0.01 -0.00 -0.00 21 6 0.00 0.03 0.02 0.04 -0.05 0.03 0.04 -0.01 0.02 22 6 0.01 -0.03 -0.00 0.03 -0.00 0.06 0.02 -0.01 0.04 23 6 -0.03 0.05 0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.00 24 6 0.01 -0.02 -0.01 0.03 0.02 0.03 -0.00 0.00 0.01 25 6 0.01 0.02 0.01 0.03 -0.03 0.03 0.01 0.00 -0.01 26 6 -0.08 0.00 0.10 -0.03 0.02 0.08 -0.04 -0.04 -0.03 27 6 -0.11 0.06 0.04 -0.06 0.06 0.04 -0.05 -0.06 -0.03 28 6 0.01 0.02 -0.00 -0.04 -0.04 -0.02 0.15 0.17 0.10 29 6 0.07 -0.01 -0.11 0.08 0.01 -0.07 -0.06 -0.08 -0.05 30 6 0.08 -0.02 -0.07 0.05 -0.05 -0.06 0.06 0.09 0.03 31 6 -0.01 0.01 -0.02 0.01 0.03 0.01 -0.07 -0.07 -0.05 32 1 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.02 0.04 0.04 33 1 0.03 -0.03 -0.05 -0.00 0.07 0.05 0.05 -0.33 -0.31 34 1 0.34 0.05 -0.00 0.14 -0.07 -0.03 0.09 0.04 0.02 35 1 -0.01 -0.04 -0.14 -0.06 0.20 0.04 0.11 0.09 -0.12 36 1 -0.05 0.35 0.15 -0.12 -0.32 -0.16 -0.06 -0.12 -0.04 37 1 0.05 -0.08 -0.08 0.01 0.02 0.12 0.03 0.02 0.04 38 1 0.08 -0.15 -0.10 0.04 0.08 0.13 0.02 0.02 0.06 39 1 0.07 -0.14 -0.08 0.01 0.07 0.09 -0.01 0.01 0.04 40 1 0.05 -0.07 -0.06 -0.01 0.01 0.06 0.01 0.02 0.00 41 1 -0.12 0.05 0.04 -0.04 0.08 0.05 -0.14 -0.16 -0.07 42 1 0.08 -0.05 -0.13 0.15 0.05 -0.04 -0.23 -0.30 -0.17 43 1 0.09 -0.02 -0.11 0.06 -0.04 -0.09 0.06 0.08 0.01 44 1 0.04 0.03 -0.15 0.06 -0.05 -0.23 -0.02 0.08 0.11 45 1 -0.10 0.30 0.16 -0.10 0.14 0.01 -0.00 0.06 0.10 46 1 -0.03 -0.03 -0.21 0.17 0.21 0.35 -0.06 -0.08 0.02 47 1 -0.05 -0.05 -0.22 0.10 -0.16 0.01 0.00 0.08 0.22 48 1 0.01 0.17 0.02 0.09 -0.17 -0.05 -0.12 -0.19 -0.10 46 47 48 A A A Frequencies -- 660.7696 670.6996 694.1406 Red. masses -- 7.4356 4.5177 3.7908 Frc consts -- 1.9128 1.1974 1.0762 IR Inten -- 0.3717 17.9013 15.2762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 -0.00 5 7 0.01 -0.03 -0.03 -0.07 0.20 0.19 0.02 -0.05 -0.05 6 7 -0.01 0.02 0.02 0.07 -0.10 -0.10 -0.03 0.16 0.16 7 7 0.00 -0.02 -0.01 0.03 0.11 0.08 -0.05 0.19 0.18 8 7 0.02 0.08 -0.01 0.02 0.02 0.00 0.01 -0.03 -0.01 9 7 0.04 0.04 -0.02 0.01 0.00 0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.05 0.01 0.00 0.03 -0.20 -0.19 11 6 -0.01 0.02 0.02 0.07 -0.15 -0.11 0.00 -0.09 -0.08 12 6 0.00 -0.01 -0.00 -0.08 -0.07 -0.07 0.02 0.01 -0.01 13 6 -0.00 -0.00 0.01 -0.03 -0.06 -0.05 -0.00 0.01 0.00 14 6 -0.00 0.01 0.00 -0.11 -0.04 0.07 0.01 0.00 -0.01 15 6 0.00 0.01 0.02 -0.01 0.01 0.03 0.00 -0.00 -0.01 16 6 0.02 -0.06 -0.04 -0.03 -0.03 0.04 0.01 0.03 0.01 17 6 0.04 0.05 -0.01 0.02 0.01 -0.02 0.00 -0.01 -0.01 18 6 0.03 -0.05 -0.04 0.02 -0.01 -0.01 -0.01 0.04 0.02 19 6 -0.17 -0.19 0.14 -0.00 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.04 0.06 -0.03 0.00 0.00 0.00 -0.00 0.01 0.00 21 6 0.32 0.08 0.12 0.00 0.00 0.01 0.01 -0.01 -0.01 22 6 0.12 -0.15 0.25 0.00 -0.01 0.00 -0.00 0.01 0.01 23 6 -0.05 -0.02 0.05 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 -0.29 -0.05 -0.14 -0.02 -0.00 -0.01 -0.01 0.01 0.00 25 6 -0.10 0.18 -0.29 -0.01 0.01 -0.02 0.00 -0.01 -0.01 26 6 -0.01 -0.00 0.01 -0.01 -0.03 -0.05 -0.00 0.01 0.01 27 6 -0.01 0.01 0.00 0.08 0.03 0.02 -0.01 0.01 0.00 28 6 -0.00 -0.00 -0.00 -0.09 -0.12 -0.06 0.00 0.01 0.00 29 6 0.01 0.00 -0.01 0.03 0.06 0.06 0.00 -0.00 -0.01 30 6 0.01 -0.01 -0.00 -0.09 -0.03 -0.04 0.02 -0.01 0.00 31 6 0.00 -0.00 0.00 0.07 0.11 0.04 -0.00 -0.01 0.00 32 1 -0.00 0.00 0.00 0.05 -0.03 -0.03 0.10 -0.57 -0.54 33 1 -0.02 0.07 0.06 0.16 -0.41 -0.38 0.02 -0.27 -0.23 34 1 0.01 0.01 0.00 -0.14 -0.09 -0.01 0.02 0.03 0.00 35 1 -0.01 0.01 0.04 -0.10 -0.03 0.11 0.01 -0.00 -0.02 36 1 0.11 -0.02 -0.00 0.04 0.03 0.00 0.01 -0.03 -0.01 37 1 0.31 0.08 0.03 0.01 -0.00 -0.01 0.00 0.01 0.00 38 1 0.09 -0.20 0.19 0.00 -0.02 -0.00 -0.01 0.03 0.03 39 1 -0.25 -0.12 -0.13 -0.02 -0.01 -0.03 -0.02 0.04 0.02 40 1 -0.03 0.17 -0.28 -0.01 0.00 -0.02 -0.01 0.01 0.00 41 1 -0.01 0.01 0.00 0.14 0.11 0.07 -0.02 -0.01 -0.01 42 1 0.01 0.00 -0.01 0.12 0.14 0.11 -0.00 -0.00 -0.01 43 1 0.01 -0.01 -0.00 -0.11 -0.06 -0.07 0.02 -0.01 0.01 44 1 0.01 -0.00 -0.00 -0.17 -0.13 -0.07 0.03 0.02 -0.00 45 1 0.01 0.00 0.00 -0.15 -0.12 -0.11 0.05 0.02 0.00 46 1 0.01 0.02 0.05 0.09 0.11 0.06 -0.01 -0.02 -0.02 47 1 0.01 -0.00 0.02 0.02 -0.11 -0.19 -0.01 0.01 0.01 48 1 0.01 -0.02 0.00 0.12 0.12 0.07 -0.02 -0.01 -0.01 49 50 51 A A A Frequencies -- 696.6549 712.0741 723.6778 Red. masses -- 5.8515 5.7988 1.8054 Frc consts -- 1.6732 1.7324 0.5571 IR Inten -- 5.9209 12.7468 7.2918 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.00 0.03 0.02 -0.03 -0.01 0.01 -0.00 2 9 -0.00 -0.00 0.01 0.04 0.01 -0.05 -0.01 0.01 0.02 3 9 -0.01 0.01 0.00 0.11 -0.07 -0.05 -0.02 0.01 0.01 4 8 -0.02 0.01 0.01 0.09 -0.06 -0.00 0.00 0.02 0.01 5 7 -0.01 0.01 0.02 0.00 -0.03 -0.04 -0.01 0.01 0.01 6 7 0.01 -0.03 -0.03 -0.01 0.03 0.00 0.01 -0.00 -0.01 7 7 0.01 -0.03 -0.03 0.01 0.00 0.00 0.01 0.00 -0.00 8 7 0.10 -0.25 -0.12 -0.01 -0.02 -0.04 0.01 0.04 0.03 9 7 0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 10 6 0.00 0.04 0.03 0.01 -0.01 -0.01 0.01 0.00 -0.00 11 6 0.00 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 12 6 -0.02 -0.01 -0.01 -0.04 0.02 0.09 -0.02 -0.04 -0.05 13 6 -0.01 -0.01 -0.01 -0.01 -0.06 0.08 -0.00 -0.00 -0.02 14 6 0.02 -0.02 -0.00 -0.12 -0.08 0.10 -0.04 0.02 -0.01 15 6 -0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.01 0.01 16 6 0.03 0.22 0.12 -0.10 0.00 0.07 0.02 -0.03 -0.01 17 6 0.03 -0.08 -0.07 0.03 -0.02 -0.02 0.01 -0.11 -0.05 18 6 -0.03 0.35 0.16 0.01 0.06 -0.00 0.00 -0.01 0.01 19 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.01 0.02 20 6 -0.02 0.06 0.04 -0.01 0.01 0.01 -0.02 0.04 0.04 21 6 0.07 -0.11 -0.06 0.01 -0.02 0.00 0.00 -0.03 -0.02 22 6 -0.02 0.05 0.08 0.00 0.00 0.02 -0.02 0.03 0.02 23 6 0.05 -0.11 -0.08 0.01 -0.02 -0.01 0.03 -0.06 -0.05 24 6 -0.09 0.07 0.02 -0.02 0.01 0.00 -0.02 0.03 0.02 25 6 0.01 -0.08 -0.11 -0.00 -0.01 -0.02 0.02 -0.03 -0.03 26 6 -0.02 -0.02 0.01 0.15 0.13 -0.02 0.06 0.07 0.05 27 6 -0.01 0.02 0.01 0.10 -0.14 -0.03 -0.03 -0.01 -0.01 28 6 -0.02 -0.01 -0.01 0.08 0.01 0.03 0.01 0.03 0.01 29 6 0.02 0.01 -0.02 -0.17 -0.02 0.15 0.00 -0.03 -0.04 30 6 0.02 -0.04 -0.00 -0.23 0.27 -0.01 0.06 -0.02 0.01 31 6 0.02 0.01 0.02 -0.11 -0.03 -0.15 -0.04 -0.06 -0.01 32 1 -0.01 0.10 0.09 -0.00 -0.04 -0.02 0.01 0.00 0.00 33 1 0.01 0.03 0.03 0.02 0.05 0.02 0.02 -0.01 -0.01 34 1 0.06 0.07 0.03 0.15 -0.08 -0.01 -0.05 -0.01 -0.00 35 1 0.01 -0.03 -0.10 -0.10 -0.06 0.08 -0.04 0.02 0.05 36 1 0.09 -0.32 -0.16 0.02 0.07 0.02 -0.06 0.82 0.38 37 1 -0.00 0.05 0.06 0.01 -0.01 0.02 0.02 -0.07 -0.07 38 1 -0.13 0.30 0.27 0.00 0.03 0.05 -0.03 0.07 0.05 39 1 -0.20 0.32 0.18 -0.03 0.04 0.02 -0.05 0.10 0.06 40 1 -0.05 0.03 -0.03 -0.02 -0.00 -0.01 0.02 -0.04 -0.04 41 1 0.00 0.04 0.02 -0.01 -0.27 -0.06 -0.08 -0.08 -0.06 42 1 0.02 0.01 -0.02 -0.09 -0.02 0.15 0.03 0.01 -0.02 43 1 0.01 -0.05 -0.00 -0.14 0.37 0.01 0.10 0.03 0.04 44 1 -0.03 -0.01 0.01 0.04 0.01 -0.14 -0.03 -0.06 -0.07 45 1 -0.01 -0.02 -0.01 -0.10 0.26 0.15 -0.05 -0.04 -0.06 46 1 -0.03 -0.04 -0.13 0.07 0.10 -0.01 0.04 0.05 0.08 47 1 -0.03 0.02 -0.07 -0.00 -0.14 -0.24 0.02 -0.05 -0.02 48 1 -0.01 0.09 0.02 0.11 0.17 0.10 0.03 -0.03 -0.02 52 53 54 A A A Frequencies -- 724.4183 760.4465 769.1004 Red. masses -- 2.8655 3.5673 4.4580 Frc consts -- 0.8860 1.2154 1.5537 IR Inten -- 29.1785 12.1343 10.5919 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.03 2 9 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.05 0.02 0.03 3 9 0.04 -0.02 -0.02 0.00 -0.00 -0.00 -0.03 0.01 0.03 4 8 -0.01 -0.03 -0.01 0.02 -0.01 0.00 0.05 -0.01 0.01 5 7 0.03 -0.02 -0.02 0.01 0.00 0.00 0.11 0.07 0.04 6 7 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.08 -0.06 0.01 7 7 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.13 -0.03 0.01 8 7 -0.05 0.03 -0.02 0.01 0.05 0.03 0.05 -0.02 0.02 9 7 -0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.01 0.03 10 6 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.10 -0.02 0.02 11 6 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.08 0.02 -0.05 12 6 0.06 0.08 0.08 0.02 0.01 0.01 0.36 0.08 -0.02 13 6 0.01 0.02 0.04 0.00 -0.00 0.01 0.05 0.04 -0.00 14 6 0.08 -0.01 -0.00 -0.04 0.02 -0.01 -0.19 0.02 0.04 15 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.07 -0.07 -0.07 16 6 -0.04 -0.01 -0.04 0.02 -0.02 -0.01 0.01 -0.02 0.05 17 6 0.01 -0.09 -0.03 -0.02 0.12 0.05 0.02 -0.01 0.00 18 6 -0.01 0.01 -0.02 0.02 -0.18 -0.08 0.03 0.01 0.04 19 6 -0.02 0.01 0.00 -0.02 0.05 0.03 0.02 -0.01 0.02 20 6 -0.02 0.03 0.02 -0.09 0.19 0.14 0.03 -0.03 0.01 21 6 0.02 -0.02 -0.00 0.03 -0.06 -0.06 -0.04 -0.01 0.00 22 6 0.01 0.02 0.03 -0.04 0.10 0.06 -0.03 -0.02 -0.01 23 6 0.02 -0.04 -0.03 0.08 -0.17 -0.12 -0.02 0.02 0.00 24 6 -0.01 0.02 0.02 -0.03 0.09 0.08 0.00 0.01 -0.04 25 6 0.01 -0.04 -0.01 0.04 -0.08 -0.04 0.00 0.04 -0.03 26 6 -0.13 -0.15 -0.09 -0.01 -0.01 -0.00 0.03 -0.02 -0.03 27 6 0.05 0.02 0.02 0.00 -0.00 0.00 0.05 -0.03 -0.02 28 6 -0.03 -0.05 -0.03 -0.00 -0.00 0.00 -0.01 0.01 0.00 29 6 0.00 0.05 0.07 0.00 0.00 0.00 0.02 0.00 -0.03 30 6 -0.09 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.00 -0.02 31 6 0.09 0.12 0.04 0.00 0.01 -0.00 -0.01 0.01 0.00 32 1 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.08 0.05 0.01 33 1 -0.05 0.02 0.02 -0.01 0.00 -0.00 -0.20 -0.09 -0.07 34 1 0.08 0.03 0.01 -0.00 -0.03 -0.01 0.02 0.01 0.02 35 1 0.09 -0.01 -0.06 -0.03 0.03 0.02 -0.23 -0.01 0.13 36 1 -0.07 0.68 0.31 0.06 -0.53 -0.24 0.02 0.03 0.02 37 1 0.04 -0.06 -0.02 0.17 -0.34 -0.27 -0.07 0.05 -0.02 38 1 0.00 0.05 0.06 -0.04 0.07 0.03 -0.02 -0.01 0.00 39 1 -0.03 0.07 0.06 -0.03 0.09 0.08 0.01 0.01 -0.02 40 1 0.02 -0.05 -0.01 0.16 -0.31 -0.21 -0.06 0.06 -0.03 41 1 0.17 0.17 0.12 0.02 0.01 0.00 0.08 -0.02 -0.07 42 1 -0.06 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.04 -0.05 43 1 -0.19 -0.09 -0.08 -0.01 -0.00 -0.01 0.03 -0.01 -0.06 44 1 0.07 0.11 0.13 0.03 0.01 0.00 0.35 0.11 0.12 45 1 0.12 0.06 0.09 0.02 0.03 0.02 0.41 0.01 -0.03 46 1 -0.06 -0.08 -0.06 0.03 0.03 0.04 0.10 0.09 0.09 47 1 -0.01 0.10 0.12 0.01 -0.05 -0.04 -0.00 -0.27 -0.30 48 1 -0.06 -0.00 0.01 0.02 -0.05 -0.04 0.10 -0.08 -0.10 55 56 57 A A A Frequencies -- 780.6947 783.8228 788.5206 Red. masses -- 5.5263 4.3980 5.2158 Frc consts -- 1.9845 1.5920 1.9107 IR Inten -- 30.9469 6.1785 9.4025 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 0.00 -0.05 -0.00 -0.00 -0.04 -0.03 0.06 2 9 -0.18 0.07 0.14 0.08 -0.04 -0.06 0.03 -0.02 -0.02 3 9 -0.09 0.02 0.09 0.06 -0.02 -0.06 0.03 -0.01 -0.03 4 8 0.05 -0.05 -0.02 0.07 -0.04 0.00 0.07 -0.03 0.02 5 7 -0.03 -0.07 -0.06 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 6 7 0.02 0.04 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.01 7 7 0.06 0.01 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 8 7 0.04 -0.01 0.02 0.05 -0.02 0.06 0.19 0.02 0.03 9 7 0.01 -0.00 0.01 0.08 -0.02 0.08 -0.09 0.02 -0.09 10 6 0.04 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.03 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.01 12 6 -0.19 0.09 0.17 -0.07 -0.01 0.06 -0.00 -0.00 0.04 13 6 -0.01 -0.03 0.02 -0.00 -0.03 0.03 -0.01 -0.03 0.02 14 6 -0.06 0.06 -0.04 -0.08 0.16 -0.13 -0.13 0.10 -0.06 15 6 -0.02 0.01 -0.01 -0.03 0.00 -0.07 -0.05 -0.02 -0.06 16 6 0.06 0.00 -0.01 0.11 0.01 -0.05 0.21 0.03 -0.02 17 6 -0.01 -0.01 0.00 0.01 -0.02 0.02 -0.13 -0.02 -0.03 18 6 -0.00 -0.01 0.03 0.04 -0.04 0.10 -0.11 0.01 -0.03 19 6 0.01 -0.00 0.01 0.06 -0.01 0.05 -0.06 0.01 -0.08 20 6 0.02 -0.01 0.01 0.08 -0.03 0.07 -0.08 0.00 -0.11 21 6 -0.02 -0.01 0.00 -0.14 -0.07 0.02 0.18 0.11 -0.05 22 6 -0.02 -0.01 -0.01 -0.11 -0.06 0.01 0.13 0.07 -0.06 23 6 -0.01 0.01 -0.00 -0.05 0.02 -0.04 0.04 0.01 0.08 24 6 0.01 0.01 -0.02 0.04 0.07 -0.09 -0.04 -0.12 0.10 25 6 0.01 0.02 -0.02 0.05 0.11 -0.11 -0.04 -0.11 0.13 26 6 0.10 -0.14 -0.12 -0.11 -0.02 0.03 -0.05 -0.02 0.02 27 6 0.23 -0.15 -0.08 -0.10 0.06 0.05 -0.04 0.02 0.03 28 6 -0.03 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 29 6 0.06 0.05 -0.13 -0.02 0.01 0.07 -0.01 0.01 0.03 30 6 0.03 0.03 -0.11 -0.05 0.03 0.02 -0.03 0.03 0.00 31 6 0.01 0.03 0.00 0.02 0.03 -0.00 0.01 0.02 -0.01 32 1 0.03 -0.04 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.01 33 1 0.07 0.10 0.08 0.05 0.03 0.01 0.01 0.01 -0.01 34 1 0.10 -0.11 -0.04 0.06 -0.10 -0.02 -0.04 -0.22 -0.05 35 1 0.00 0.12 0.02 0.02 0.26 -0.00 -0.08 0.16 0.12 36 1 -0.02 0.01 0.01 -0.03 0.00 0.00 -0.07 0.10 0.06 37 1 -0.05 0.03 -0.01 -0.20 0.02 -0.12 0.18 0.14 0.20 38 1 -0.01 -0.00 0.00 -0.03 -0.05 0.04 -0.03 0.11 -0.06 39 1 0.01 0.01 0.00 0.07 0.05 -0.01 -0.09 -0.04 0.04 40 1 -0.02 0.04 -0.01 -0.11 0.11 -0.15 0.14 -0.02 0.26 41 1 0.43 -0.03 -0.25 -0.09 0.12 0.18 -0.03 0.06 0.09 42 1 0.14 -0.12 -0.20 -0.11 -0.04 0.04 -0.05 -0.03 0.01 43 1 0.01 -0.03 -0.22 -0.11 -0.04 0.01 -0.06 -0.01 -0.01 44 1 -0.15 0.10 0.09 -0.03 -0.01 -0.08 0.03 -0.01 -0.05 45 1 -0.16 0.14 0.20 -0.13 0.13 0.09 -0.03 0.11 0.07 46 1 0.08 0.10 0.16 0.11 0.13 0.31 0.13 0.15 0.26 47 1 0.04 -0.10 -0.04 0.08 -0.15 0.04 0.05 -0.22 -0.12 48 1 0.05 -0.12 -0.08 0.02 -0.39 -0.27 0.09 -0.25 -0.19 58 59 60 A A A Frequencies -- 821.3347 826.5677 841.3630 Red. masses -- 1.4584 1.3644 1.4969 Frc consts -- 0.5796 0.5492 0.6243 IR Inten -- 36.2541 12.5771 15.6797 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 -0.01 0.01 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 10 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.02 -0.12 -0.12 -0.00 0.00 -0.00 12 6 0.00 0.01 0.01 0.01 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 -0.01 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.03 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.07 0.06 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.10 -0.06 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.08 -0.05 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.03 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 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 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 27 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.05 0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.07 -0.07 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.07 -0.08 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.05 0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.01 0.07 0.06 -0.00 0.00 0.00 33 1 -0.00 -0.01 -0.01 -0.11 0.72 0.65 -0.00 -0.00 -0.00 34 1 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 35 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 36 1 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.05 0.05 -0.05 37 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.27 0.51 0.39 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.23 0.49 0.38 39 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.05 -0.07 -0.05 40 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.07 -0.07 41 1 -0.06 -0.08 -0.04 -0.01 0.00 0.00 -0.00 -0.01 -0.00 42 1 0.41 0.47 0.26 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.41 0.49 0.27 0.01 0.01 0.01 -0.00 -0.00 -0.00 44 1 0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 47 1 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 48 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 61 62 63 A A A Frequencies -- 868.8090 873.8642 878.7072 Red. masses -- 2.4159 1.9171 1.4456 Frc consts -- 1.0744 0.8625 0.6576 IR Inten -- 10.0538 17.5592 7.3198 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.08 -0.01 0.02 -0.05 -0.01 0.01 -0.01 2 9 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 3 9 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 4 8 0.02 -0.03 -0.00 0.02 -0.02 -0.00 -0.01 0.02 -0.00 5 7 -0.01 -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 -0.01 0.02 0.02 7 7 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 8 7 -0.02 -0.02 0.02 -0.02 -0.00 0.02 -0.00 -0.00 0.00 9 7 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.01 -0.00 0.00 0.03 0.02 0.02 -0.13 -0.11 11 6 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.02 0.01 12 6 -0.03 0.04 0.01 -0.02 0.03 0.01 0.01 -0.03 -0.00 13 6 0.02 0.02 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.02 14 6 -0.00 0.03 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 15 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.01 16 6 -0.04 -0.02 0.03 -0.03 -0.02 0.02 -0.00 -0.00 0.00 17 6 0.11 -0.07 0.16 0.08 -0.03 0.11 0.02 -0.01 0.03 18 6 0.06 0.02 0.05 0.05 -0.05 0.01 0.01 -0.01 0.01 19 6 -0.01 0.02 0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.00 20 6 0.03 -0.03 -0.02 -0.02 0.07 0.06 -0.00 0.01 0.01 21 6 0.04 0.03 -0.03 0.02 0.01 -0.02 0.00 0.00 -0.01 22 6 0.03 0.03 -0.06 0.01 0.03 -0.04 0.00 0.01 -0.01 23 6 0.03 -0.04 -0.01 -0.01 0.05 0.04 -0.00 0.01 0.01 24 6 -0.10 0.04 0.07 -0.00 -0.11 -0.05 -0.01 -0.02 -0.01 25 6 -0.07 0.01 0.07 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 26 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 27 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.01 28 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.02 0.02 0.00 -0.01 0.02 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 31 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 32 1 0.01 -0.02 -0.02 0.03 -0.13 -0.12 -0.13 0.70 0.64 33 1 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.02 -0.07 -0.07 34 1 0.00 0.04 0.03 -0.01 0.01 0.02 0.01 -0.01 -0.01 35 1 0.02 0.05 0.01 0.01 0.02 0.00 0.02 0.02 -0.02 36 1 0.27 -0.09 0.26 0.19 -0.10 0.15 0.05 -0.03 0.05 37 1 0.01 0.10 0.08 0.01 0.04 0.03 0.00 0.01 0.01 38 1 -0.09 0.15 0.01 -0.05 0.08 -0.01 -0.01 0.02 -0.00 39 1 0.13 -0.49 -0.41 -0.32 0.55 0.38 -0.05 0.07 0.04 40 1 0.12 -0.39 -0.23 -0.18 0.34 0.31 -0.03 0.04 0.04 41 1 0.01 0.07 0.04 0.01 0.05 0.03 0.03 0.01 0.01 42 1 -0.00 0.01 0.03 -0.00 0.01 0.02 0.01 0.01 -0.01 43 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 44 1 -0.05 0.05 0.08 -0.04 0.04 0.08 0.02 -0.04 -0.07 45 1 0.00 -0.05 -0.00 0.01 -0.04 -0.01 -0.03 0.03 0.01 46 1 0.02 0.02 0.05 0.01 0.01 0.02 -0.01 -0.02 0.00 47 1 0.01 -0.04 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.04 48 1 0.01 -0.07 -0.06 0.00 -0.04 -0.03 -0.02 -0.04 -0.03 64 65 66 A A A Frequencies -- 884.3202 888.1497 927.3540 Red. masses -- 3.2137 1.3670 4.2565 Frc consts -- 1.4807 0.6353 2.1567 IR Inten -- 19.6091 17.6504 4.1073 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.03 0.00 -0.00 0.01 -0.01 0.02 -0.04 2 9 0.04 -0.02 -0.03 0.01 -0.00 -0.00 0.01 0.00 -0.00 3 9 -0.04 0.02 0.04 -0.01 -0.01 -0.00 -0.01 0.00 0.00 4 8 0.09 -0.13 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 5 7 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 8 7 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.15 0.09 -0.15 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 10 6 0.02 -0.04 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.09 0.18 0.04 -0.01 -0.00 -0.01 0.01 0.01 0.01 13 6 0.04 0.04 -0.15 0.02 0.02 -0.01 -0.01 -0.01 -0.02 14 6 -0.04 -0.05 0.04 -0.01 -0.01 0.01 -0.01 -0.04 -0.00 15 6 -0.03 -0.01 0.04 -0.01 -0.01 0.01 0.02 0.01 0.06 16 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.06 0.03 -0.05 17 6 -0.03 0.04 -0.09 -0.01 0.01 -0.02 -0.13 -0.15 0.28 18 6 -0.02 0.01 -0.02 -0.00 0.00 -0.01 -0.14 0.04 -0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 20 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.06 0.02 -0.05 21 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.05 -0.04 0.05 22 6 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.02 -0.10 0.09 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 24 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.12 0.06 -0.01 25 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.05 0.04 -0.03 26 6 -0.01 0.07 -0.09 0.02 0.03 -0.00 -0.00 0.00 -0.01 27 6 -0.04 0.10 -0.05 -0.09 -0.09 -0.06 0.01 0.02 -0.00 28 6 0.01 -0.02 -0.02 0.04 0.05 0.02 0.00 -0.00 -0.00 29 6 0.03 -0.06 0.09 -0.02 -0.04 -0.00 -0.03 -0.04 -0.01 30 6 0.05 -0.08 0.05 0.02 0.01 0.02 0.03 0.03 0.02 31 6 -0.04 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 32 1 -0.03 0.31 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 33 1 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 34 1 -0.06 0.05 0.08 -0.02 0.00 0.01 -0.03 -0.04 -0.00 35 1 -0.07 -0.06 0.09 -0.03 -0.03 0.02 -0.08 -0.11 -0.06 36 1 -0.11 0.06 -0.12 -0.03 0.02 -0.03 0.18 -0.24 0.44 37 1 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.03 -0.09 0.05 38 1 0.03 -0.05 0.00 0.01 -0.01 0.00 0.03 0.02 0.20 39 1 0.03 0.00 0.02 0.01 -0.00 0.00 0.15 0.03 0.08 40 1 0.02 0.02 -0.01 0.00 0.00 -0.00 0.05 0.05 -0.03 41 1 -0.23 -0.08 -0.06 0.53 0.66 0.36 -0.07 -0.07 -0.05 42 1 -0.08 -0.06 0.09 0.15 0.18 0.12 0.18 0.22 0.13 43 1 0.13 -0.04 -0.05 -0.10 -0.15 -0.08 -0.18 -0.23 -0.14 44 1 -0.16 0.26 0.44 -0.01 -0.00 -0.01 0.00 0.02 0.04 45 1 0.13 -0.21 -0.03 -0.02 -0.01 -0.01 0.04 0.01 0.01 46 1 0.08 0.11 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.11 47 1 -0.01 -0.13 -0.22 -0.01 -0.02 -0.04 -0.03 0.06 -0.04 48 1 0.11 0.17 0.11 0.02 0.04 0.03 0.02 0.22 0.17 67 68 69 A A A Frequencies -- 928.6382 950.0967 959.5893 Red. masses -- 1.3496 2.8116 1.3080 Frc consts -- 0.6857 1.4953 0.7096 IR Inten -- 1.7274 15.2900 0.2049 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 -0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.01 -0.06 0.02 0.06 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.04 0.05 0.01 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.02 0.06 -0.07 -0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.00 8 7 0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.03 -0.04 0.00 -0.00 0.00 12 6 0.00 -0.02 0.00 0.05 -0.13 0.15 0.00 -0.00 0.00 13 6 0.01 0.01 0.00 0.01 -0.04 -0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 16 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.02 -0.02 0.04 0.01 0.00 -0.01 -0.00 0.01 -0.02 18 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 0.00 0.01 0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 20 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 21 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.04 0.08 0.06 22 6 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.04 -0.09 -0.07 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 24 6 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 25 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 26 6 0.01 0.02 -0.00 -0.01 0.03 -0.13 -0.00 -0.00 -0.00 27 6 -0.03 -0.03 -0.03 0.01 0.09 -0.13 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.03 -0.00 -0.04 0.00 0.00 -0.00 29 6 0.06 0.06 0.05 0.02 -0.10 0.13 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.05 -0.04 0.03 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 -0.03 0.04 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.01 0.00 -0.03 -0.07 0.05 -0.00 -0.00 0.00 33 1 0.01 0.00 -0.00 0.06 0.04 -0.06 0.00 -0.00 0.00 34 1 -0.01 -0.01 0.00 -0.05 0.06 0.02 0.00 0.00 -0.00 35 1 -0.03 -0.03 -0.00 0.03 0.02 0.00 0.00 0.00 0.01 36 1 0.02 -0.03 0.06 -0.00 0.00 -0.02 0.00 -0.01 -0.03 37 1 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.24 -0.48 -0.39 38 1 0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.24 0.55 0.41 39 1 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 40 1 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 41 1 0.16 0.21 0.10 -0.03 0.03 -0.22 -0.00 -0.00 -0.00 42 1 -0.39 -0.45 -0.24 -0.00 0.00 0.19 0.00 -0.00 0.00 43 1 0.41 0.47 0.25 0.15 -0.07 -0.28 0.00 -0.00 -0.00 44 1 0.01 -0.02 -0.04 0.32 -0.11 -0.42 0.00 -0.00 -0.00 45 1 -0.03 0.02 0.01 -0.32 0.42 0.23 -0.00 0.00 0.00 46 1 -0.00 -0.00 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 47 1 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.00 48 1 0.01 0.05 0.04 0.02 0.02 0.02 0.00 -0.01 -0.01 70 71 72 A A A Frequencies -- 963.2673 996.5062 999.6074 Red. masses -- 6.2946 2.4472 1.2922 Frc consts -- 3.4412 1.4318 0.7607 IR Inten -- 10.5399 0.7107 0.1747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 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 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.08 0.03 -0.01 0.00 -0.00 -0.00 5 7 0.01 -0.09 0.10 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 6 7 -0.20 -0.09 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.00 7 7 0.32 0.25 -0.21 0.00 -0.01 0.00 0.00 0.00 -0.00 8 7 0.01 0.00 -0.00 0.02 0.01 -0.02 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 -0.27 0.08 -0.13 0.02 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.14 -0.10 0.13 -0.01 -0.02 0.02 0.00 -0.00 0.00 12 6 0.05 -0.04 0.03 -0.04 -0.01 -0.04 0.00 0.00 -0.00 13 6 0.02 0.02 0.02 0.12 0.05 0.07 0.00 0.00 0.00 14 6 -0.00 0.01 0.01 0.11 0.04 0.15 -0.00 0.00 -0.00 15 6 -0.00 -0.01 -0.01 -0.09 -0.07 -0.14 0.00 0.00 0.00 16 6 -0.01 -0.00 0.01 -0.06 -0.03 0.08 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.03 0.03 -0.06 0.00 -0.01 -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 -0.04 0.01 -0.03 -0.01 0.02 0.01 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 22 6 -0.00 -0.01 0.01 -0.01 -0.03 0.04 0.01 0.01 -0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 24 6 0.01 0.00 -0.01 0.04 0.03 -0.00 -0.04 0.06 0.06 25 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.05 -0.09 -0.08 26 6 -0.01 -0.00 -0.02 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 27 6 0.00 0.01 -0.02 0.00 0.02 -0.02 -0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.00 0.00 30 6 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 31 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 32 1 -0.45 -0.15 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 33 1 -0.38 -0.30 0.28 0.02 -0.00 0.01 -0.01 -0.00 0.01 34 1 0.04 0.02 0.01 0.01 0.01 -0.02 -0.00 -0.02 -0.00 35 1 -0.01 -0.00 0.01 0.35 0.29 0.41 -0.01 -0.01 -0.02 36 1 -0.00 0.00 0.00 0.06 -0.01 0.04 0.00 -0.01 -0.00 37 1 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.01 0.03 38 1 -0.00 -0.01 0.00 0.02 -0.04 0.05 0.03 -0.01 -0.02 39 1 -0.01 0.03 0.02 0.06 -0.00 -0.01 0.19 -0.44 -0.30 40 1 -0.00 -0.02 -0.02 0.01 0.03 0.02 -0.24 0.61 0.47 41 1 -0.00 -0.01 -0.05 -0.02 -0.02 -0.07 -0.00 0.00 -0.00 42 1 0.00 0.00 0.03 0.02 -0.02 0.03 -0.00 -0.00 0.00 43 1 0.02 -0.01 -0.05 0.02 0.01 -0.07 0.00 0.00 -0.00 44 1 0.13 -0.01 -0.04 -0.15 -0.09 -0.03 0.00 0.00 0.01 45 1 -0.04 0.02 0.03 -0.01 -0.11 -0.07 0.00 -0.01 -0.00 46 1 -0.01 -0.02 -0.02 0.09 0.08 0.17 -0.01 -0.01 -0.01 47 1 -0.00 0.00 0.00 0.05 -0.35 -0.19 -0.00 0.01 0.01 48 1 -0.01 -0.02 -0.02 0.09 -0.35 -0.29 -0.01 0.01 0.00 73 74 75 A A A Frequencies -- 1014.1793 1022.7712 1037.3732 Red. masses -- 2.0428 3.5290 2.7841 Frc consts -- 1.2380 2.1750 1.7653 IR Inten -- 2.2143 10.6281 1.9664 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 -0.02 0.01 0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 4 8 0.04 -0.03 0.00 0.03 -0.05 -0.00 -0.01 0.01 -0.00 5 7 -0.01 0.01 -0.02 -0.03 -0.06 0.03 -0.00 0.00 -0.00 6 7 0.02 -0.03 0.03 -0.03 0.17 -0.18 0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 0.02 -0.03 0.03 0.00 0.00 -0.00 8 7 0.05 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.03 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 10 6 0.01 0.00 0.00 0.06 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.01 -0.02 -0.08 0.08 -0.00 -0.01 0.01 12 6 -0.03 -0.02 -0.09 0.00 -0.07 0.03 -0.00 0.01 -0.01 13 6 0.01 0.10 0.14 0.14 0.22 -0.02 0.02 -0.00 0.02 14 6 -0.08 0.06 0.02 -0.06 0.06 0.05 0.01 -0.00 0.01 15 6 0.08 -0.00 -0.06 0.01 -0.07 -0.00 -0.01 -0.01 0.00 16 6 -0.03 -0.03 0.05 -0.01 -0.02 0.00 -0.00 0.00 -0.01 17 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.01 0.01 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 -0.01 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.02 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.12 0.07 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 0.13 -0.12 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 -0.13 -0.13 0.07 25 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.09 0.14 -0.10 26 6 -0.00 -0.03 -0.01 -0.05 -0.02 -0.04 0.00 -0.01 0.01 27 6 0.00 0.05 -0.07 0.02 -0.03 0.09 -0.00 0.01 -0.01 28 6 0.01 0.01 -0.03 -0.01 -0.00 0.03 0.00 0.00 -0.00 29 6 0.01 -0.05 0.08 -0.02 0.05 -0.09 0.00 -0.01 0.01 30 6 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.00 0.01 -0.00 31 6 -0.00 0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 32 1 0.05 0.04 -0.04 -0.12 -0.20 0.19 -0.00 -0.00 0.00 33 1 0.02 0.01 0.01 -0.05 -0.09 0.10 -0.01 -0.01 0.01 34 1 0.15 -0.18 -0.06 -0.08 0.06 0.04 0.01 0.00 -0.00 35 1 -0.34 -0.21 -0.15 -0.33 -0.21 -0.02 0.05 0.03 0.02 36 1 -0.05 0.01 -0.03 -0.00 0.01 -0.00 -0.08 0.00 -0.01 37 1 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.29 0.36 38 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.39 0.19 -0.01 39 1 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.06 -0.23 0.39 40 1 0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.43 0.10 -0.07 41 1 0.04 0.03 -0.24 -0.17 -0.16 0.22 0.01 0.01 -0.04 42 1 0.02 -0.04 0.09 -0.03 0.10 -0.07 0.02 -0.02 0.01 43 1 0.10 0.02 -0.22 -0.13 -0.07 0.25 0.01 0.01 -0.03 44 1 -0.19 -0.11 -0.01 0.17 -0.02 -0.18 -0.03 -0.01 0.01 45 1 0.06 -0.12 -0.10 -0.31 -0.04 -0.05 0.03 -0.02 -0.01 46 1 -0.19 -0.29 -0.16 -0.07 -0.13 -0.24 0.02 0.02 -0.01 47 1 -0.03 0.32 0.34 -0.08 0.03 -0.13 -0.00 -0.05 -0.06 48 1 -0.25 -0.13 -0.09 -0.04 0.16 0.11 0.03 0.02 0.02 76 77 78 A A A Frequencies -- 1044.0288 1057.6032 1082.2768 Red. masses -- 2.8922 2.5405 2.0554 Frc consts -- 1.8574 1.6742 1.4185 IR Inten -- 97.3489 34.1375 35.6239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 2 9 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.05 -0.04 0.01 0.03 -0.02 0.00 5 7 0.01 0.01 -0.04 0.02 -0.00 0.00 0.00 0.00 0.01 6 7 0.03 -0.14 0.16 0.00 -0.07 0.07 -0.00 0.00 -0.01 7 7 -0.01 0.02 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 8 7 -0.06 -0.01 0.00 0.06 0.01 -0.00 -0.13 -0.07 0.10 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.05 -0.01 -0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 11 6 0.04 0.11 -0.11 0.03 0.09 -0.09 0.00 -0.00 0.00 12 6 -0.06 -0.07 0.03 -0.02 -0.05 0.08 0.01 -0.01 -0.02 13 6 0.14 0.13 0.04 -0.04 0.04 -0.09 -0.07 0.02 0.02 14 6 -0.02 0.04 0.01 0.00 -0.02 0.03 -0.00 -0.01 0.01 15 6 -0.04 -0.09 0.06 0.04 0.06 -0.07 0.00 0.01 -0.02 16 6 0.06 0.03 -0.09 -0.09 -0.05 0.13 0.10 0.04 -0.03 17 6 0.02 -0.00 0.00 -0.02 0.01 -0.01 0.05 0.04 -0.06 18 6 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.06 0.02 -0.05 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.01 -0.00 0.01 -0.02 0.00 -0.02 -0.08 0.01 -0.07 21 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.01 22 6 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 0.03 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 24 6 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.05 0.01 0.02 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.02 0.03 -0.03 26 6 -0.03 -0.03 -0.02 -0.02 0.06 -0.08 -0.00 0.01 0.00 27 6 0.01 0.01 0.02 0.04 -0.06 0.05 0.01 -0.01 -0.00 28 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 29 6 -0.00 0.01 -0.02 -0.02 0.05 -0.07 -0.00 0.00 0.00 30 6 0.00 0.00 0.01 0.03 -0.05 0.04 0.01 -0.01 -0.00 31 6 0.01 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 32 1 0.11 0.18 -0.18 0.04 0.08 -0.09 -0.01 -0.01 0.01 33 1 0.22 0.18 -0.17 0.16 0.14 -0.13 -0.01 -0.00 0.00 34 1 -0.01 0.00 -0.00 -0.13 0.11 0.06 0.05 -0.07 -0.02 35 1 -0.14 -0.08 -0.01 -0.05 -0.07 0.09 -0.13 -0.12 0.18 36 1 0.03 0.00 0.02 -0.00 0.00 -0.01 0.78 -0.07 0.33 37 1 -0.00 0.01 -0.02 0.00 -0.04 0.06 0.04 -0.10 0.20 38 1 -0.01 0.00 -0.01 0.06 0.01 0.02 0.04 -0.02 0.04 39 1 -0.01 -0.01 -0.02 0.02 -0.03 0.05 0.10 -0.05 0.13 40 1 -0.04 0.01 0.01 0.07 0.03 0.01 0.09 0.05 -0.01 41 1 -0.08 -0.07 0.03 -0.10 -0.09 0.32 0.03 0.00 -0.04 42 1 0.02 0.02 -0.01 -0.17 0.17 -0.04 -0.05 0.04 0.02 43 1 -0.04 -0.02 0.04 -0.05 -0.07 0.22 0.03 -0.00 -0.05 44 1 -0.14 -0.20 -0.24 0.14 0.02 -0.09 0.03 0.01 0.01 45 1 -0.21 0.05 0.02 -0.23 0.12 0.08 0.01 0.01 -0.01 46 1 0.05 0.04 -0.22 -0.08 -0.09 0.15 -0.00 -0.00 0.05 47 1 -0.10 -0.15 -0.39 0.07 0.15 0.34 0.01 0.03 0.06 48 1 0.13 0.35 0.25 -0.15 -0.34 -0.25 -0.01 -0.05 -0.04 79 80 81 A A A Frequencies -- 1110.1167 1122.0546 1136.1459 Red. masses -- 1.7822 2.4291 2.1266 Frc consts -- 1.2940 1.8019 1.6173 IR Inten -- 7.3660 10.0616 3.6549 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 2 9 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 -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 0.01 0.01 0.00 -0.06 0.04 -0.01 5 7 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.03 6 7 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 8 7 0.03 -0.01 0.04 0.03 -0.01 0.04 0.07 -0.01 0.05 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 11 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.03 0.03 12 6 -0.01 0.01 0.04 0.00 0.02 0.02 -0.00 0.03 0.00 13 6 0.09 -0.01 -0.08 -0.07 -0.13 -0.06 0.15 -0.03 0.02 14 6 -0.04 -0.02 -0.03 0.00 0.23 0.08 -0.06 -0.05 -0.12 15 6 0.02 0.03 0.01 0.05 -0.15 -0.02 -0.01 0.05 0.06 16 6 -0.04 -0.04 0.06 -0.03 -0.09 0.03 -0.07 -0.06 0.07 17 6 -0.00 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.02 -0.05 18 6 -0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 20 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.02 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 22 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.02 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 24 6 0.02 0.01 0.00 0.02 0.01 0.00 0.04 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.03 26 6 0.03 -0.05 0.04 0.02 0.03 -0.00 -0.01 -0.01 -0.01 27 6 -0.07 0.08 -0.03 -0.00 -0.01 0.00 0.01 -0.02 0.03 28 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 29 6 0.05 -0.04 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.00 30 6 -0.07 0.06 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 31 6 0.05 -0.05 0.01 0.00 -0.00 -0.01 -0.01 0.02 -0.01 32 1 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.01 33 1 0.05 0.03 -0.04 0.03 0.01 -0.01 -0.11 -0.06 0.06 34 1 -0.11 0.12 0.03 -0.01 0.04 0.01 0.01 0.01 -0.02 35 1 -0.04 -0.02 -0.13 0.20 0.40 -0.29 0.08 0.07 -0.42 36 1 0.19 -0.02 0.07 0.15 0.01 0.06 0.26 -0.02 0.10 37 1 0.02 -0.03 0.06 0.02 -0.03 0.06 0.12 -0.11 0.20 38 1 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.23 -0.03 -0.11 39 1 0.04 -0.02 0.05 0.04 -0.02 0.05 0.12 -0.09 0.21 40 1 0.03 0.01 -0.01 0.01 0.01 -0.01 -0.14 -0.01 -0.10 41 1 -0.01 0.09 -0.16 -0.01 0.02 0.09 -0.08 -0.06 0.17 42 1 0.61 -0.45 -0.13 -0.05 0.03 0.01 -0.33 0.25 0.07 43 1 -0.25 0.02 0.34 0.00 -0.01 0.02 0.14 0.01 -0.24 44 1 0.04 0.03 -0.02 0.06 0.07 0.06 -0.19 -0.12 -0.08 45 1 -0.12 -0.03 -0.00 0.03 0.04 0.04 0.12 0.04 0.04 46 1 -0.02 -0.01 0.02 -0.11 -0.29 -0.51 0.03 0.10 0.06 47 1 0.01 0.05 0.06 -0.13 0.11 -0.19 0.01 -0.02 -0.03 48 1 -0.04 -0.03 -0.01 -0.10 0.24 0.18 0.03 0.05 0.06 82 83 84 A A A Frequencies -- 1146.6029 1155.7511 1174.2996 Red. masses -- 1.4274 1.5784 1.8292 Frc consts -- 1.1057 1.2422 1.4862 IR Inten -- 5.4251 25.7896 22.4914 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 -0.03 0.01 0.03 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 5 7 -0.00 0.01 -0.01 -0.02 0.05 -0.05 -0.07 -0.02 0.00 6 7 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 0.01 -0.01 7 7 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 -0.06 0.06 8 7 0.01 -0.02 0.04 -0.02 0.00 -0.00 -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 -0.00 0.01 -0.06 0.11 -0.13 11 6 -0.00 -0.01 0.01 -0.02 -0.05 0.05 0.06 -0.08 0.11 12 6 0.00 0.01 0.01 0.01 0.01 -0.01 0.05 0.01 0.00 13 6 0.05 -0.02 -0.00 0.00 -0.04 0.06 0.02 -0.02 -0.00 14 6 -0.03 -0.00 -0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.01 15 6 0.00 0.01 0.02 0.01 -0.00 -0.01 0.01 0.01 -0.00 16 6 -0.01 -0.02 0.03 0.02 0.02 -0.03 0.01 0.01 -0.01 17 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.01 0.04 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.07 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.02 -0.04 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.03 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.03 -0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.01 0.00 0.01 0.06 -0.12 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.01 0.02 0.01 -0.03 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.04 -0.02 -0.03 -0.00 0.00 0.00 29 6 -0.01 0.01 0.00 0.03 -0.01 -0.03 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.01 -0.02 0.05 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 0.05 0.04 -0.02 0.16 0.38 -0.39 33 1 -0.03 -0.02 0.02 -0.20 -0.12 0.10 0.74 0.17 -0.06 34 1 -0.01 0.01 -0.01 0.11 -0.12 -0.05 0.00 -0.00 -0.00 35 1 0.01 0.03 -0.15 -0.03 -0.01 0.04 -0.03 -0.02 0.03 36 1 0.12 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 -0.21 0.18 -0.32 -0.01 0.01 -0.02 0.01 -0.01 0.02 38 1 0.47 0.03 0.23 0.01 0.00 -0.00 -0.03 -0.00 -0.01 39 1 -0.19 0.18 -0.35 -0.01 0.00 -0.01 -0.00 0.01 -0.01 40 1 0.44 0.04 0.20 -0.01 -0.01 -0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.05 -0.22 -0.04 0.41 -0.00 -0.00 0.02 42 1 -0.10 0.07 0.02 0.20 -0.13 -0.07 0.00 -0.00 -0.00 43 1 0.05 0.01 -0.09 -0.25 -0.07 0.50 -0.00 -0.00 0.00 44 1 -0.06 -0.04 -0.04 -0.24 -0.19 -0.12 0.08 0.03 0.01 45 1 0.05 0.02 0.02 0.29 0.21 0.14 0.10 0.04 0.03 46 1 0.00 0.01 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 0.01 47 1 -0.00 0.01 -0.01 0.00 0.02 0.03 0.01 0.01 0.03 48 1 -0.00 0.02 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 85 86 87 A A A Frequencies -- 1183.2695 1202.2360 1210.9007 Red. masses -- 2.1505 1.2625 1.7590 Frc consts -- 1.7740 1.0751 1.5196 IR Inten -- 1.2576 7.6187 74.6303 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.02 3 9 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.03 0.01 0.03 4 8 0.02 -0.04 0.01 -0.00 0.00 0.00 -0.04 0.03 0.00 5 7 0.01 -0.03 0.05 -0.00 -0.01 0.01 0.02 -0.05 0.05 6 7 -0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.02 -0.01 7 7 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 8 7 0.05 -0.01 0.03 0.00 0.00 -0.00 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.03 -0.01 0.03 -0.00 0.00 -0.00 10 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.04 -0.04 12 6 0.00 -0.03 -0.07 -0.00 0.00 0.00 -0.01 0.03 -0.00 13 6 -0.12 0.10 0.14 0.01 -0.01 -0.00 0.06 -0.07 0.01 14 6 0.06 -0.01 -0.11 -0.01 -0.00 0.01 -0.05 -0.02 0.04 15 6 -0.06 0.00 0.05 0.01 0.00 -0.00 0.03 0.01 -0.02 16 6 -0.06 -0.05 0.05 0.00 0.00 -0.00 0.03 0.03 -0.04 17 6 -0.00 0.01 -0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.01 19 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.02 -0.01 0.02 0.02 -0.00 0.01 21 6 -0.00 0.00 -0.01 0.02 0.03 -0.03 -0.00 -0.01 0.01 22 6 0.00 -0.00 0.01 0.03 0.02 -0.01 -0.01 0.00 -0.01 23 6 -0.00 0.00 -0.00 -0.08 0.02 -0.07 0.01 -0.00 0.01 24 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.00 -0.00 25 6 0.00 0.00 -0.00 -0.04 -0.03 0.01 0.01 0.00 0.00 26 6 -0.01 0.03 -0.05 0.00 -0.00 -0.00 0.07 -0.04 -0.01 27 6 0.02 0.01 -0.04 -0.00 0.00 0.00 -0.03 0.03 -0.01 28 6 0.03 -0.01 -0.03 0.00 -0.00 -0.00 0.05 -0.01 -0.05 29 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 30 6 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.03 31 6 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.07 -0.05 -0.03 32 1 -0.06 -0.05 0.03 -0.01 -0.01 0.01 -0.13 -0.14 0.12 33 1 0.21 0.10 -0.07 0.04 0.02 -0.01 0.20 0.12 -0.10 34 1 0.26 -0.23 -0.07 0.01 -0.01 -0.01 0.16 -0.13 -0.07 35 1 0.25 0.16 -0.39 -0.00 0.00 0.02 -0.02 0.01 0.13 36 1 0.06 -0.00 0.02 0.11 -0.02 0.06 0.03 -0.01 0.02 37 1 -0.01 0.01 -0.02 -0.10 0.21 -0.33 0.01 -0.01 0.02 38 1 0.05 0.00 0.02 0.51 0.10 0.17 -0.08 -0.01 -0.03 39 1 0.00 -0.00 0.01 0.16 -0.28 0.48 -0.04 0.04 -0.08 40 1 0.03 0.00 0.01 -0.38 -0.08 -0.11 0.02 -0.00 0.00 41 1 -0.07 -0.02 0.12 -0.02 -0.00 0.03 -0.35 -0.02 0.59 42 1 0.08 -0.06 -0.01 -0.01 0.01 0.00 -0.15 0.10 0.05 43 1 -0.12 -0.04 0.25 0.00 0.00 -0.01 0.02 0.04 -0.11 44 1 0.21 0.17 0.17 0.01 0.02 0.02 0.12 0.16 0.15 45 1 -0.15 -0.20 -0.17 -0.02 -0.02 -0.01 -0.18 -0.26 -0.15 46 1 0.12 0.20 0.05 -0.01 -0.02 -0.00 -0.06 -0.09 0.00 47 1 -0.02 -0.15 -0.18 0.00 0.01 0.02 0.02 0.06 0.10 48 1 0.15 0.11 0.08 -0.01 -0.01 -0.01 -0.07 -0.04 -0.03 88 89 90 A A A Frequencies -- 1226.3671 1230.3962 1235.4406 Red. masses -- 2.2800 1.8417 2.6380 Frc consts -- 2.0203 1.6427 2.3723 IR Inten -- 27.8270 0.6647 12.8562 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 2 9 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.06 0.02 0.05 3 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.05 -0.04 -0.01 5 7 0.04 0.03 -0.01 0.07 0.00 0.02 -0.08 0.03 -0.05 6 7 -0.05 -0.00 -0.01 -0.08 0.01 -0.03 0.08 -0.02 0.03 7 7 0.03 -0.04 0.05 0.03 -0.05 0.06 -0.02 0.04 -0.05 8 7 -0.01 -0.02 0.04 0.02 0.02 -0.05 0.02 0.02 -0.04 9 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 10 6 0.01 0.02 -0.02 0.01 0.02 -0.02 -0.01 -0.02 0.02 11 6 0.01 -0.01 0.01 0.02 0.02 -0.03 -0.03 -0.05 0.05 12 6 -0.01 -0.02 0.02 -0.04 -0.02 -0.00 0.06 -0.01 0.02 13 6 -0.06 0.06 -0.03 -0.02 0.02 0.00 -0.09 0.09 -0.04 14 6 0.03 0.01 -0.02 0.01 -0.01 0.02 0.05 -0.00 0.01 15 6 -0.02 -0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 16 6 0.01 -0.01 0.03 -0.02 0.01 -0.01 -0.03 -0.01 0.01 17 6 0.08 -0.01 0.05 -0.09 0.01 -0.05 -0.07 0.01 -0.04 18 6 0.04 0.02 -0.03 -0.05 -0.02 0.02 -0.04 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.08 0.03 -0.09 0.09 -0.03 0.09 0.06 -0.03 0.07 21 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 0.01 22 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.03 23 6 0.01 -0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.02 24 6 0.04 0.01 0.02 -0.05 -0.01 -0.02 -0.04 -0.00 -0.02 25 6 -0.03 0.00 -0.02 0.03 -0.00 0.02 0.02 -0.01 0.02 26 6 0.04 -0.05 0.03 0.00 -0.00 0.00 0.01 -0.03 0.04 27 6 -0.05 0.04 -0.01 -0.00 0.01 -0.00 -0.04 0.04 -0.01 28 6 0.03 -0.01 -0.02 0.01 -0.00 -0.00 0.03 -0.02 -0.01 29 6 -0.01 -0.01 0.05 -0.00 -0.00 0.01 -0.01 -0.02 0.05 30 6 -0.00 0.03 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.05 31 6 0.13 -0.07 -0.07 0.02 -0.01 -0.01 0.14 -0.07 -0.10 32 1 0.25 0.31 -0.29 0.32 0.38 -0.36 -0.21 -0.25 0.24 33 1 -0.33 -0.14 0.09 -0.42 -0.15 0.09 0.26 0.06 -0.03 34 1 -0.09 0.06 0.03 -0.02 0.01 0.01 -0.27 0.24 0.10 35 1 -0.03 -0.04 -0.00 0.06 0.05 0.02 0.03 -0.02 -0.01 36 1 -0.41 0.06 -0.23 0.42 -0.07 0.24 0.32 -0.05 0.18 37 1 0.01 -0.06 0.07 -0.01 0.06 -0.08 0.00 0.04 -0.04 38 1 0.13 0.00 0.09 -0.12 0.01 -0.09 -0.08 0.01 -0.06 39 1 0.11 -0.08 0.18 -0.10 0.07 -0.16 -0.07 0.04 -0.11 40 1 -0.02 0.01 -0.02 0.00 -0.01 0.02 0.03 -0.00 0.03 41 1 -0.18 0.02 0.23 -0.01 0.00 0.01 -0.06 0.04 0.03 42 1 -0.19 0.11 0.09 -0.03 0.02 0.01 -0.23 0.14 0.11 43 1 0.00 0.03 -0.05 -0.01 0.00 0.02 -0.05 -0.00 0.09 44 1 -0.05 -0.08 -0.11 0.04 0.04 0.02 -0.12 -0.19 -0.19 45 1 0.00 0.06 0.05 -0.12 -0.09 -0.05 0.20 0.25 0.15 46 1 0.03 0.05 0.02 -0.01 -0.01 0.00 0.03 0.05 0.03 47 1 -0.01 -0.03 -0.05 0.00 -0.00 0.01 -0.00 -0.04 -0.04 48 1 0.04 0.02 0.01 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 91 92 93 A A A Frequencies -- 1247.0578 1262.1746 1310.6707 Red. masses -- 2.7019 1.5474 3.1281 Frc consts -- 2.4756 1.4524 3.1661 IR Inten -- 3.4459 26.6234 27.0690 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 -0.02 0.00 0.03 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 4 8 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 5 7 -0.00 0.00 -0.00 0.03 -0.02 0.02 -0.16 0.01 -0.04 6 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.15 -0.03 0.01 7 7 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.12 -0.13 8 7 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 9 7 -0.08 0.02 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.20 -0.11 0.16 11 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.02 -0.03 0.03 12 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.05 -0.03 -0.00 13 6 -0.00 0.01 -0.01 0.06 -0.04 0.02 0.03 0.02 0.00 14 6 0.00 -0.00 0.00 -0.04 -0.02 0.01 -0.03 -0.02 -0.01 15 6 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 16 6 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 17 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 18 6 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 21 6 -0.10 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.06 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.23 -0.05 0.21 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.03 -0.03 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 -0.03 0.05 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.05 0.05 0.00 -0.00 -0.01 0.02 27 6 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.04 -0.05 0.03 0.04 -0.02 -0.02 29 6 -0.00 -0.00 0.00 0.03 -0.03 0.02 0.02 -0.01 -0.01 30 6 0.00 0.00 -0.00 0.04 -0.02 -0.03 -0.01 0.02 -0.01 31 6 0.01 -0.00 -0.01 0.03 0.04 -0.12 -0.01 0.00 0.01 32 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.57 0.26 -0.20 33 1 0.01 0.00 0.00 0.02 0.02 -0.02 0.20 0.06 -0.03 34 1 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.01 35 1 0.01 0.01 -0.01 0.06 0.08 0.01 0.07 0.08 0.05 36 1 0.12 -0.03 0.06 -0.05 0.01 -0.03 -0.01 0.00 -0.00 37 1 -0.30 0.27 -0.52 0.01 -0.01 0.02 0.01 -0.02 0.03 38 1 -0.08 -0.03 -0.01 0.02 -0.00 0.01 0.02 0.00 0.01 39 1 0.01 0.04 -0.05 0.01 -0.01 0.02 -0.01 0.01 -0.02 40 1 -0.55 -0.03 -0.29 0.01 0.00 0.00 -0.02 -0.01 -0.01 41 1 0.01 0.00 -0.02 0.24 0.05 -0.45 0.01 -0.00 -0.02 42 1 -0.02 0.01 0.01 -0.37 0.25 0.12 -0.07 0.06 0.01 43 1 -0.01 -0.00 0.02 -0.27 -0.09 0.58 -0.05 0.01 0.05 44 1 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.44 0.28 0.18 45 1 0.01 0.01 0.01 -0.05 -0.12 -0.06 0.01 0.03 0.01 46 1 -0.00 0.00 0.00 -0.03 -0.05 0.00 -0.01 -0.03 -0.01 47 1 0.00 -0.00 0.00 0.01 0.04 0.04 -0.00 0.02 0.01 48 1 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 -0.03 0.01 0.01 94 95 96 A A A Frequencies -- 1315.0884 1320.3976 1323.3115 Red. masses -- 3.5918 1.6506 1.5747 Frc consts -- 3.6600 1.6956 1.6247 IR Inten -- 12.3874 2.2102 8.8015 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 0.05 -0.02 -0.04 0.01 -0.00 -0.01 -0.01 0.00 0.01 3 9 -0.10 0.04 0.07 -0.02 0.01 0.02 0.02 -0.01 -0.02 4 8 0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.01 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 6 7 0.02 0.00 0.00 0.03 -0.00 0.01 -0.03 -0.00 -0.00 7 7 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.00 0.01 -0.02 8 7 0.01 0.00 -0.01 0.01 0.01 -0.03 0.00 0.02 -0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.02 -0.01 0.02 11 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 13 6 -0.01 -0.04 -0.04 -0.00 0.06 0.02 -0.00 -0.04 0.00 14 6 0.09 0.08 0.03 -0.08 -0.06 -0.05 0.05 0.03 0.04 15 6 -0.06 0.01 -0.01 0.06 -0.02 0.01 -0.03 0.01 -0.01 16 6 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 17 6 0.00 0.00 -0.00 0.04 0.01 -0.00 0.04 0.01 -0.00 18 6 -0.01 -0.00 0.01 -0.02 -0.03 0.06 -0.03 -0.03 0.06 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 -0.01 -0.01 0.01 -0.07 -0.04 0.01 -0.08 -0.06 0.03 21 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 22 6 0.00 0.00 0.00 0.02 -0.00 0.02 0.03 0.00 0.02 23 6 0.00 0.00 -0.00 0.03 0.02 -0.02 0.04 0.04 -0.03 24 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 0.02 -0.03 25 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 26 6 -0.03 -0.05 0.15 -0.02 -0.01 0.04 0.01 0.01 -0.03 27 6 0.03 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 0.00 0.01 28 6 0.23 -0.11 -0.14 0.06 -0.02 -0.04 -0.05 0.02 0.03 29 6 0.10 -0.03 -0.08 0.02 -0.00 -0.02 -0.02 0.00 0.02 30 6 -0.11 0.10 -0.02 -0.03 0.02 0.00 0.03 -0.02 0.00 31 6 -0.10 0.02 0.11 -0.02 -0.00 0.04 0.02 0.00 -0.03 32 1 -0.04 -0.01 0.01 -0.06 -0.02 0.01 0.06 0.02 -0.02 33 1 -0.04 -0.00 0.01 -0.06 -0.02 0.02 0.04 0.02 -0.02 34 1 -0.15 0.14 0.04 -0.16 0.15 0.05 0.08 -0.07 -0.02 35 1 -0.42 -0.45 -0.30 0.39 0.43 0.40 -0.24 -0.26 -0.21 36 1 0.03 0.00 0.01 0.02 0.00 -0.02 0.04 0.00 -0.01 37 1 -0.02 0.04 -0.06 -0.08 0.13 -0.22 -0.14 0.21 -0.35 38 1 -0.04 -0.01 -0.02 -0.18 -0.04 -0.06 -0.33 -0.06 -0.11 39 1 0.02 -0.02 0.04 0.10 -0.12 0.22 0.13 -0.18 0.33 40 1 0.06 0.01 0.02 0.32 0.06 0.11 0.48 0.08 0.16 41 1 0.06 -0.01 -0.05 -0.00 -0.02 0.02 -0.01 0.01 0.01 42 1 -0.25 0.22 -0.03 -0.00 0.02 -0.02 0.02 -0.03 0.01 43 1 -0.19 0.10 0.10 -0.02 0.03 -0.03 0.02 -0.03 0.01 44 1 -0.03 -0.02 -0.01 0.06 0.04 0.04 -0.01 -0.01 -0.02 45 1 -0.05 -0.04 -0.03 0.02 0.06 0.02 -0.00 -0.05 -0.02 46 1 0.05 0.12 0.06 -0.02 -0.10 -0.07 0.01 0.06 0.05 47 1 0.03 -0.14 -0.03 -0.04 0.16 0.04 0.03 -0.09 -0.01 48 1 0.14 -0.05 -0.06 -0.12 0.09 0.09 0.07 -0.05 -0.05 97 98 99 A A A Frequencies -- 1346.5699 1349.0702 1354.0218 Red. masses -- 2.2263 2.9979 1.7722 Frc consts -- 2.3784 3.2147 1.9144 IR Inten -- 4.8370 5.3620 12.1625 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 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 4 8 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 5 7 -0.12 0.08 -0.10 -0.05 0.03 -0.03 -0.02 0.01 -0.01 6 7 0.11 -0.02 0.05 0.04 -0.01 0.02 0.01 -0.00 0.00 7 7 0.09 -0.05 0.07 0.04 -0.02 0.03 0.01 -0.00 0.01 8 7 -0.01 -0.01 0.03 0.01 0.05 -0.09 0.03 0.02 -0.03 9 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 0.03 -0.04 -0.02 0.01 -0.02 -0.00 0.00 -0.00 11 6 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 12 6 -0.00 -0.07 -0.00 -0.01 -0.04 -0.01 0.01 0.01 0.01 13 6 0.04 -0.00 -0.02 0.02 0.01 0.01 -0.00 -0.04 -0.00 14 6 0.00 0.01 0.01 -0.01 -0.03 0.11 0.06 0.07 -0.14 15 6 -0.00 0.01 0.00 -0.01 0.02 -0.03 0.01 -0.03 0.04 16 6 0.01 -0.00 0.01 0.01 0.02 -0.06 -0.08 -0.01 0.06 17 6 -0.02 -0.01 0.01 0.08 0.02 -0.02 0.01 0.01 -0.02 18 6 0.02 0.03 -0.07 -0.06 -0.10 0.20 -0.02 -0.03 0.05 19 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 20 6 0.04 0.01 0.01 -0.12 -0.05 -0.02 -0.05 -0.04 0.02 21 6 -0.00 -0.02 0.03 0.00 0.07 -0.08 0.01 0.03 -0.03 22 6 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 23 6 0.03 0.04 -0.03 -0.10 -0.12 0.10 -0.05 -0.05 0.04 24 6 -0.02 -0.01 0.00 0.06 0.04 -0.01 0.02 0.02 -0.01 25 6 -0.01 -0.01 0.01 0.04 0.04 -0.02 0.03 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.02 -0.01 27 6 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 28 6 -0.01 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 29 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 30 6 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 31 6 0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.02 32 1 -0.11 -0.04 0.01 -0.04 -0.01 0.00 -0.00 0.00 -0.00 33 1 -0.30 -0.09 0.05 -0.11 -0.03 0.01 -0.03 -0.01 0.00 34 1 0.20 -0.19 -0.07 -0.10 0.08 0.03 0.22 -0.17 -0.06 35 1 -0.07 -0.07 -0.06 0.08 0.02 -0.46 -0.29 -0.23 0.76 36 1 -0.03 -0.01 0.01 0.08 0.03 -0.03 0.06 0.00 0.00 37 1 -0.03 0.03 -0.06 0.10 -0.07 0.14 0.03 0.00 0.01 38 1 -0.16 -0.03 -0.06 0.47 0.10 0.16 0.15 0.04 0.04 39 1 0.01 -0.06 0.09 -0.02 0.18 -0.25 -0.01 0.07 -0.11 40 1 0.01 -0.01 0.02 -0.01 0.03 -0.05 0.01 0.01 -0.02 41 1 0.00 0.02 -0.04 -0.01 -0.00 0.03 0.01 0.02 -0.04 42 1 -0.07 0.05 0.02 0.03 -0.03 -0.00 -0.07 0.05 0.02 43 1 -0.03 -0.01 0.05 0.01 -0.01 -0.01 -0.03 -0.01 0.05 44 1 0.59 0.42 0.29 0.25 0.19 0.16 0.05 0.02 -0.03 45 1 -0.10 0.06 0.02 -0.02 0.05 0.01 -0.03 -0.08 -0.03 46 1 -0.02 -0.01 -0.01 -0.04 -0.02 0.11 0.05 0.04 -0.17 47 1 0.02 -0.05 -0.03 0.06 -0.08 0.07 -0.07 0.06 -0.12 48 1 0.01 -0.04 -0.03 -0.00 -0.05 -0.06 0.03 0.02 0.06 100 101 102 A A A Frequencies -- 1369.5022 1389.4360 1395.7347 Red. masses -- 1.6319 6.8836 1.2649 Frc consts -- 1.8033 7.8297 1.4518 IR Inten -- 3.9358 12.5399 7.8944 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 5 7 0.09 -0.01 0.06 -0.02 -0.00 -0.00 0.00 -0.00 0.01 6 7 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 7 7 -0.05 0.01 -0.02 0.01 -0.00 0.01 0.01 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.04 0.07 -0.14 0.01 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 10 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 11 6 0.03 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 12 6 -0.13 -0.09 -0.09 0.01 0.01 0.00 -0.01 -0.01 -0.01 13 6 0.05 0.00 0.00 -0.01 -0.02 0.03 0.02 -0.01 0.01 14 6 0.01 0.02 -0.01 0.03 0.02 -0.03 0.01 0.02 -0.00 15 6 -0.00 0.01 0.02 0.00 0.02 0.04 -0.03 -0.09 -0.10 16 6 -0.01 -0.01 0.01 -0.03 -0.01 0.03 -0.02 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.02 0.04 -0.07 -0.00 0.00 -0.01 18 6 -0.00 0.00 -0.00 -0.06 -0.16 0.30 -0.00 -0.01 0.01 19 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.13 0.22 -0.23 0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 -0.00 -0.07 0.09 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.22 -0.09 -0.01 -0.01 -0.01 -0.00 23 6 0.00 0.00 -0.00 0.21 0.19 -0.13 0.01 0.01 -0.01 24 6 -0.00 -0.00 0.00 0.05 -0.11 0.18 0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 -0.19 -0.06 -0.04 -0.01 -0.00 -0.00 26 6 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 27 6 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 28 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 30 6 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 31 6 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 32 1 -0.03 -0.03 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.01 33 1 0.10 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 34 1 -0.04 0.04 0.01 -0.06 0.08 0.03 -0.03 0.03 0.01 35 1 -0.11 -0.10 0.05 -0.10 -0.10 0.15 -0.04 -0.04 0.03 36 1 0.00 -0.00 0.00 0.27 0.01 0.06 0.02 -0.00 0.01 37 1 -0.00 0.00 -0.00 0.08 -0.20 0.31 0.01 -0.01 0.02 38 1 -0.00 -0.00 -0.00 0.20 -0.02 0.16 0.01 -0.00 0.01 39 1 -0.00 0.00 -0.00 -0.00 -0.04 0.06 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 -0.08 -0.05 -0.00 -0.01 -0.00 -0.00 41 1 -0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.01 42 1 -0.04 0.03 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 43 1 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 0.01 44 1 0.18 0.25 0.33 0.03 0.02 -0.01 0.05 0.05 0.05 45 1 0.52 0.54 0.32 -0.03 -0.08 -0.04 0.06 0.05 0.03 46 1 -0.04 -0.02 -0.07 -0.08 -0.05 -0.17 0.32 0.26 0.41 47 1 0.01 -0.06 -0.09 0.02 -0.09 -0.17 -0.13 0.31 0.46 48 1 0.01 -0.08 -0.03 -0.00 -0.17 -0.06 0.09 0.50 0.20 103 104 105 A A A Frequencies -- 1402.9931 1406.6336 1435.7828 Red. masses -- 9.6087 5.3065 1.9884 Frc consts -- 11.1436 6.1861 2.4151 IR Inten -- 2.9675 20.2250 16.2830 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 4 8 0.00 -0.00 -0.01 -0.02 0.01 0.02 -0.02 0.00 0.06 5 7 0.04 0.04 -0.05 0.03 0.07 -0.09 0.05 0.02 -0.01 6 7 0.09 0.05 -0.03 0.16 0.08 -0.05 -0.03 -0.02 0.01 7 7 -0.13 0.04 -0.07 -0.21 0.06 -0.11 -0.01 0.00 -0.00 8 7 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.03 9 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.13 -0.10 0.08 -0.22 -0.16 0.14 0.03 0.02 -0.01 11 6 0.17 -0.04 0.08 0.28 -0.06 0.12 -0.02 -0.02 0.02 12 6 -0.02 -0.03 0.02 -0.02 -0.01 0.03 -0.02 -0.01 0.04 13 6 -0.02 0.04 -0.02 0.02 -0.02 -0.02 -0.04 0.08 -0.11 14 6 -0.01 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.03 0.04 15 6 0.00 0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 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 0.01 -0.01 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 23 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 26 6 0.25 -0.22 0.02 -0.07 0.06 -0.01 0.07 -0.03 -0.05 27 6 -0.12 -0.06 0.28 0.03 0.03 -0.09 -0.07 0.04 0.04 28 6 -0.11 0.24 -0.27 0.04 -0.09 0.10 0.02 -0.06 0.08 29 6 0.23 -0.19 -0.01 -0.06 0.06 -0.00 0.06 -0.02 -0.07 30 6 -0.10 -0.05 0.25 0.03 0.02 -0.08 -0.06 0.04 0.01 31 6 -0.13 0.25 -0.26 0.04 -0.08 0.09 -0.01 -0.03 0.07 32 1 0.09 0.17 -0.17 0.14 0.28 -0.29 -0.04 -0.06 0.06 33 1 -0.11 -0.17 0.17 -0.21 -0.28 0.27 0.09 0.02 -0.01 34 1 -0.05 0.06 0.00 0.17 -0.14 -0.05 0.54 -0.49 -0.16 35 1 0.11 0.09 -0.12 -0.04 -0.03 0.01 0.17 0.14 -0.13 36 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 37 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 38 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.00 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.03 40 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 0.00 41 1 0.04 -0.03 -0.01 -0.01 0.03 -0.02 0.04 0.08 -0.20 42 1 -0.09 0.04 0.08 -0.02 0.03 -0.02 -0.19 0.17 -0.02 43 1 0.02 -0.03 0.01 -0.02 0.01 0.01 -0.02 0.06 -0.09 44 1 -0.00 -0.00 0.04 0.09 0.08 0.08 -0.01 -0.09 -0.29 45 1 -0.15 0.03 0.00 -0.34 -0.12 -0.10 0.17 -0.01 0.08 46 1 -0.04 -0.04 -0.02 0.05 0.04 0.09 -0.01 -0.03 0.10 47 1 0.02 -0.03 -0.02 -0.02 0.05 0.09 0.01 0.01 0.01 48 1 -0.02 -0.06 -0.03 0.01 0.10 0.04 -0.08 0.04 0.01 106 107 108 A A A Frequencies -- 1459.7384 1459.8680 1481.0773 Red. masses -- 2.7352 1.7716 1.0601 Frc consts -- 3.4339 2.2246 1.3701 IR Inten -- 18.6990 23.3687 5.4981 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 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.01 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 -0.05 -0.04 0.02 -0.06 -0.06 0.03 0.01 0.01 -0.01 6 7 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.00 0.00 7 7 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.01 -0.01 0.02 -0.00 0.01 -0.02 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 11 6 0.01 0.03 -0.02 0.02 0.03 -0.03 -0.00 -0.01 0.01 12 6 0.06 0.00 -0.03 0.09 0.00 -0.04 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 0.01 14 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 17 6 0.03 -0.00 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 18 6 -0.03 0.04 -0.07 0.01 -0.02 0.03 0.00 0.00 -0.00 19 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.02 -0.04 0.05 0.01 0.02 -0.02 -0.00 0.00 -0.00 21 6 0.13 -0.04 0.14 -0.05 0.02 -0.05 0.00 0.00 -0.00 22 6 -0.11 0.04 -0.12 0.04 -0.02 0.05 -0.00 -0.00 0.00 23 6 -0.05 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 24 6 0.12 -0.04 0.12 -0.05 0.01 -0.05 0.00 -0.00 0.00 25 6 -0.11 0.03 -0.11 0.04 -0.01 0.04 -0.00 -0.00 -0.00 26 6 0.02 -0.00 -0.02 0.06 -0.01 -0.07 0.01 -0.00 -0.01 27 6 -0.02 0.01 0.00 -0.04 0.03 0.01 -0.01 0.01 0.00 28 6 -0.00 -0.01 0.02 -0.00 -0.03 0.07 -0.00 -0.01 0.02 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.01 -0.00 -0.01 30 6 -0.01 0.01 0.00 -0.03 0.02 0.01 -0.00 0.00 0.00 31 6 -0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.00 -0.00 0.01 32 1 0.03 0.04 -0.03 0.04 0.05 -0.05 -0.01 -0.01 0.01 33 1 -0.05 0.00 -0.01 -0.08 0.00 -0.02 0.02 -0.00 0.00 34 1 -0.03 0.03 0.01 -0.01 0.02 0.01 -0.03 0.03 0.01 35 1 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.05 0.09 36 1 -0.07 0.01 -0.05 0.03 -0.01 0.02 0.00 0.00 0.00 37 1 -0.04 0.23 -0.33 0.01 -0.09 0.13 0.00 -0.00 0.00 38 1 0.24 0.12 -0.01 -0.10 -0.05 0.00 0.00 0.00 0.00 39 1 -0.04 0.22 -0.31 0.01 -0.08 0.12 0.00 -0.00 0.00 40 1 0.29 0.11 0.02 -0.11 -0.04 -0.01 0.00 0.00 0.00 41 1 -0.00 0.02 -0.02 -0.00 0.05 -0.08 -0.00 0.01 -0.01 42 1 -0.04 0.04 -0.00 -0.12 0.11 -0.01 -0.02 0.02 0.00 43 1 -0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.00 0.00 -0.00 44 1 -0.27 -0.10 0.35 -0.41 -0.16 0.52 -0.00 0.00 0.01 45 1 -0.23 0.31 0.00 -0.36 0.46 -0.00 -0.04 -0.01 -0.01 46 1 0.00 0.00 -0.00 0.01 0.01 0.01 -0.28 -0.26 -0.19 47 1 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.31 -0.39 0.46 48 1 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.54 0.22 0.05 109 110 111 A A A Frequencies -- 1484.5340 1486.1178 1492.9946 Red. masses -- 2.2503 2.3690 1.0937 Frc consts -- 2.9219 3.0826 1.4363 IR Inten -- 1.2639 87.7581 21.4732 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 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 0.02 -0.00 -0.05 0.01 -0.00 -0.01 5 7 -0.15 -0.12 0.10 0.07 0.07 -0.05 0.01 0.01 -0.01 6 7 0.08 0.05 -0.04 -0.03 -0.02 0.02 -0.01 -0.00 0.00 7 7 0.05 -0.01 0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.08 -0.06 0.05 0.02 0.02 -0.02 0.01 0.00 -0.00 11 6 0.04 0.09 -0.09 -0.02 -0.04 0.04 -0.00 -0.01 0.01 12 6 -0.01 0.05 -0.01 -0.04 -0.00 0.01 -0.00 -0.00 -0.00 13 6 -0.01 0.00 0.04 -0.02 -0.05 0.14 -0.01 -0.01 0.03 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.02 15 6 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.03 16 6 -0.00 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 -0.01 17 6 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 18 6 0.01 0.00 -0.01 0.02 0.01 -0.02 0.01 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 0.01 0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 0.03 -0.00 -0.05 0.10 -0.00 -0.14 0.01 -0.00 -0.02 27 6 -0.03 0.02 0.01 -0.06 0.05 0.01 -0.01 0.00 0.00 28 6 -0.00 -0.02 0.04 -0.02 -0.05 0.12 -0.00 -0.00 0.01 29 6 0.03 -0.00 -0.03 0.06 -0.02 -0.07 0.01 -0.00 -0.01 30 6 -0.03 0.01 0.02 -0.05 0.02 0.03 -0.00 0.00 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.02 0.05 -0.00 -0.00 0.00 32 1 0.11 0.17 -0.17 -0.05 -0.06 0.06 -0.01 -0.01 0.01 33 1 -0.17 0.01 -0.06 0.07 -0.01 0.03 0.01 -0.00 0.01 34 1 -0.11 0.12 0.04 -0.48 0.42 0.14 -0.08 0.07 0.02 35 1 0.01 0.01 -0.00 -0.05 -0.05 -0.01 -0.06 -0.06 0.06 36 1 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 37 1 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 38 1 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 39 1 0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 40 1 0.00 0.00 0.00 0.03 0.01 0.01 0.01 0.00 0.00 41 1 -0.00 0.03 -0.05 -0.03 0.07 -0.07 -0.00 0.01 -0.00 42 1 -0.06 0.06 -0.02 -0.17 0.16 -0.02 -0.02 0.01 -0.00 43 1 0.01 0.02 -0.05 -0.00 0.05 -0.08 -0.00 0.00 -0.01 44 1 0.15 0.02 -0.46 0.20 0.13 -0.08 0.02 0.02 0.01 45 1 0.67 -0.22 0.10 -0.12 -0.32 -0.12 -0.04 -0.04 -0.02 46 1 -0.04 -0.04 0.01 0.14 0.17 -0.16 -0.26 -0.33 0.53 47 1 0.04 -0.05 0.02 -0.12 0.17 -0.06 0.15 -0.31 -0.25 48 1 0.02 0.03 0.01 0.03 -0.19 -0.08 -0.44 0.31 0.17 112 113 114 A A A Frequencies -- 1520.4928 1535.7044 1556.9993 Red. masses -- 3.3573 3.6375 4.4433 Frc consts -- 4.5731 5.0543 6.3465 IR Inten -- 8.2284 196.7129 62.0123 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 -0.03 0.02 0.02 -0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.04 0.02 0.03 -0.00 0.00 0.00 4 8 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.16 -0.03 0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.08 0.07 7 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.20 -0.05 0.02 8 7 0.01 -0.01 0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 9 7 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.20 0.16 -0.14 11 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.34 0.08 -0.02 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.01 13 6 -0.00 0.01 -0.03 0.03 -0.03 0.01 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -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 -0.04 0.03 -0.07 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 6 -0.21 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.26 0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.02 -0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.01 0.06 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.09 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.06 -0.06 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.04 0.08 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.16 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.01 -0.10 0.14 -0.09 -0.01 0.01 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.04 0.15 -0.00 -0.00 0.01 28 6 0.00 0.00 -0.01 0.15 -0.07 -0.11 0.01 -0.00 -0.00 29 6 -0.00 0.00 0.01 -0.05 0.08 -0.07 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.01 -0.10 -0.03 0.22 -0.01 -0.00 0.01 31 6 -0.00 0.00 -0.00 0.18 -0.10 -0.10 0.01 -0.01 -0.01 32 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.25 -0.38 0.36 33 1 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.47 -0.26 0.20 34 1 0.11 -0.09 -0.03 0.06 -0.05 -0.01 0.00 -0.01 -0.00 35 1 0.01 -0.01 0.04 -0.05 -0.05 0.05 -0.00 -0.00 0.00 36 1 0.14 -0.08 0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.14 -0.11 0.24 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.37 0.05 0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.20 -0.13 0.30 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.49 0.07 0.19 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.00 -0.00 0.00 0.25 0.02 -0.41 0.02 0.00 -0.03 42 1 0.01 -0.01 0.00 0.31 -0.16 -0.17 0.01 -0.01 -0.01 43 1 -0.00 -0.00 0.01 0.28 0.05 -0.52 0.02 0.00 -0.03 44 1 -0.04 -0.02 0.03 0.01 0.03 0.08 0.13 0.05 -0.04 45 1 -0.01 0.06 0.02 -0.06 0.01 -0.01 0.11 -0.03 0.02 46 1 0.02 0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.02 0.03 0.01 0.01 -0.01 0.02 -0.00 0.00 0.01 48 1 0.03 -0.04 -0.02 0.03 0.01 0.00 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 1565.5186 1574.0579 1615.7257 Red. masses -- 9.4593 4.3798 7.2039 Frc consts -- 13.6593 6.3936 11.0804 IR Inten -- 33.0162 8.3236 0.6117 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 0.00 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.33 0.11 -0.31 0.02 -0.01 0.02 0.07 -0.01 0.04 9 7 -0.00 -0.00 0.00 0.02 -0.01 0.02 -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 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.02 -0.02 0.05 -0.00 0.01 -0.01 -0.00 0.00 -0.01 14 6 -0.02 0.06 -0.12 0.00 -0.01 0.02 0.01 -0.01 0.01 15 6 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.39 -0.18 0.48 -0.05 0.03 -0.07 -0.07 0.02 -0.07 17 6 -0.13 -0.01 -0.01 -0.18 -0.01 -0.01 0.07 0.02 -0.01 18 6 0.14 0.01 0.02 0.29 -0.01 0.12 -0.12 -0.04 0.03 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 20 6 0.01 0.04 -0.04 -0.18 0.05 -0.17 0.26 0.24 -0.18 21 6 0.01 -0.04 0.06 -0.00 -0.08 0.10 -0.08 -0.16 0.17 22 6 0.05 0.04 -0.02 0.15 0.05 0.03 0.23 0.12 -0.02 23 6 -0.07 -0.08 0.06 -0.14 0.01 -0.10 -0.22 -0.21 0.16 24 6 0.02 0.05 -0.06 0.04 -0.07 0.12 0.06 0.15 -0.17 25 6 -0.05 -0.03 0.01 0.07 0.04 -0.01 -0.22 -0.13 0.04 26 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.14 0.10 0.02 0.05 -0.04 -0.01 0.02 -0.02 -0.00 35 1 0.01 0.07 -0.28 -0.00 -0.01 0.04 -0.00 -0.01 0.05 36 1 -0.02 -0.04 0.07 0.15 -0.09 0.20 0.03 0.02 -0.05 37 1 -0.08 0.08 -0.13 -0.20 0.19 -0.34 -0.24 0.05 -0.20 38 1 -0.03 0.03 -0.06 -0.36 -0.04 -0.17 -0.27 0.04 -0.22 39 1 0.07 -0.02 0.07 -0.13 0.18 -0.32 0.22 -0.05 0.20 40 1 0.07 -0.00 0.06 -0.29 -0.01 -0.16 0.24 -0.06 0.23 41 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 0.07 0.04 -0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.01 45 1 -0.00 -0.14 -0.05 0.01 0.02 0.01 -0.01 0.02 0.01 46 1 -0.03 -0.04 0.15 0.00 0.01 -0.02 0.00 0.00 -0.01 47 1 0.04 -0.07 0.03 -0.00 0.01 0.00 -0.00 0.00 -0.00 48 1 -0.01 0.16 0.06 0.01 -0.02 -0.01 0.00 -0.01 -0.00 118 119 120 A A A Frequencies -- 1660.4796 1673.6721 1684.9343 Red. masses -- 7.6312 6.0132 8.0364 Frc consts -- 12.3968 9.9242 13.4425 IR Inten -- 14.9569 34.9399 6.6595 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 -0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.02 4 8 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 0.00 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 13 6 0.03 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.04 14 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 -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 0.01 -0.02 0.01 -0.02 0.01 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.02 -0.01 0.03 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.14 0.05 -0.15 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.17 -0.11 0.25 -0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.25 0.01 -0.16 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.13 -0.04 0.13 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.16 0.10 -0.23 0.00 -0.00 0.00 25 6 0.00 0.00 0.00 0.25 -0.01 0.16 -0.00 -0.00 -0.00 26 6 -0.27 0.21 0.03 0.00 -0.00 -0.00 0.04 0.09 -0.23 27 6 0.16 -0.08 -0.10 -0.00 0.00 0.00 -0.13 -0.09 0.36 28 6 -0.26 0.23 -0.01 0.00 -0.00 -0.00 0.00 0.17 -0.30 29 6 0.35 -0.26 -0.06 -0.00 0.00 0.00 -0.04 -0.05 0.15 30 6 -0.17 0.11 0.07 0.00 -0.00 -0.00 0.12 0.09 -0.34 31 6 0.18 -0.20 0.08 -0.00 0.00 0.00 0.02 -0.19 0.32 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 0.06 -0.06 -0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 35 1 -0.03 -0.03 0.02 0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.06 0.22 -0.32 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.33 0.12 0.04 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 0.04 -0.20 0.29 -0.00 0.00 -0.00 40 1 -0.00 -0.00 -0.00 -0.35 -0.12 -0.05 0.00 0.00 0.00 41 1 -0.00 -0.12 0.22 -0.00 0.00 -0.00 0.25 -0.02 -0.33 42 1 -0.42 0.29 0.13 0.00 -0.00 0.00 0.00 -0.09 0.16 43 1 -0.08 0.15 -0.14 -0.00 -0.00 0.00 -0.23 0.02 0.30 44 1 0.01 0.02 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.04 45 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2322.1028 3059.6724 3082.5264 Red. masses -- 12.6654 1.0359 1.0825 Frc consts -- 40.2375 5.7137 6.0605 IR Inten -- 60.8222 28.2034 2.7474 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 -0.41 0.10 -0.39 -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 0.06 -0.06 0.00 15 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.04 -0.01 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.57 -0.14 0.55 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.09 0.02 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.70 0.71 -0.04 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 0.01 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 0.02 -0.03 0.01 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 46 1 0.00 -0.00 -0.00 -0.42 0.38 0.02 0.04 -0.04 -0.00 47 1 -0.00 -0.00 -0.00 0.51 0.28 -0.11 0.04 0.03 -0.01 48 1 -0.00 0.00 -0.00 0.04 -0.26 0.50 0.00 -0.02 0.04 124 125 126 A A A Frequencies -- 3109.5265 3158.4899 3167.2402 Red. masses -- 1.0603 1.1025 1.1032 Frc consts -- 6.0406 6.4800 6.5204 IR Inten -- 9.6752 28.6194 10.4661 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 0.05 -0.04 -0.03 -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 -0.01 0.01 -0.00 15 6 -0.00 0.00 0.00 -0.06 -0.04 0.06 -0.07 0.05 -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 -0.02 0.02 -0.00 0.01 -0.01 -0.00 0.06 -0.06 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 -0.01 -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 -0.42 0.63 -0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.16 -0.21 0.57 0.00 0.00 -0.00 0.00 0.00 -0.01 46 1 0.00 -0.00 0.00 0.12 -0.13 0.00 0.59 -0.53 -0.04 47 1 0.00 0.00 -0.00 0.65 0.36 -0.13 0.20 0.13 -0.05 48 1 -0.00 -0.00 0.00 -0.06 0.28 -0.55 0.03 -0.24 0.48 127 128 129 A A A Frequencies -- 3176.6585 3181.5502 3186.0394 Red. masses -- 1.0925 1.1046 1.0878 Frc consts -- 6.4952 6.5878 6.5059 IR Inten -- 27.2001 0.5048 8.1048 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 -0.01 0.01 -0.01 0.06 -0.07 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 -0.07 -0.04 0.01 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 0.05 -0.06 0.00 0.01 -0.01 -0.00 -0.00 0.01 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 0.01 -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 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 37 1 0.05 0.03 -0.00 0.02 0.01 -0.00 0.81 0.44 -0.07 38 1 -0.01 -0.02 0.03 -0.00 -0.01 0.01 -0.06 -0.24 0.28 39 1 0.19 0.10 -0.02 0.03 0.02 -0.00 0.01 0.00 -0.00 40 1 -0.16 -0.62 0.71 -0.02 -0.09 0.11 0.01 0.05 -0.05 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 -0.05 0.08 -0.02 0.33 -0.49 0.14 -0.00 0.01 -0.00 45 1 0.03 0.04 -0.10 -0.20 -0.24 0.70 0.00 0.00 -0.01 46 1 -0.00 0.00 0.00 0.01 -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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3208.2274 3210.7406 3215.6433 Red. masses -- 1.0940 1.0953 1.0884 Frc consts -- 6.6341 6.6527 6.6311 IR Inten -- 4.5550 11.0412 3.8815 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 -0.00 -0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 -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 -0.07 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.02 -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 0.02 -0.05 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.02 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 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 37 1 0.03 0.02 -0.00 -0.32 -0.18 0.02 -0.00 -0.00 0.00 38 1 0.03 0.11 -0.13 -0.15 -0.58 0.68 0.00 0.00 -0.00 39 1 0.85 0.44 -0.07 0.14 0.08 -0.01 -0.00 -0.00 0.00 40 1 0.03 0.13 -0.16 0.01 0.03 -0.04 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.27 0.58 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.50 0.54 -0.20 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 -- 3230.0720 3239.2203 3251.9050 Red. masses -- 1.0969 1.0968 1.0909 Frc consts -- 6.7428 6.7805 6.7968 IR Inten -- 3.8381 5.4696 6.1226 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.04 0.05 -0.06 -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 -0.06 0.02 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.03 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.04 0.04 -0.01 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 0.11 -0.04 0.06 -0.03 0.01 -0.01 33 1 0.00 -0.00 0.00 0.41 -0.57 0.70 0.01 -0.01 0.01 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 -0.66 0.70 -0.28 42 1 -0.07 -0.32 0.69 0.00 0.00 -0.00 0.00 0.01 -0.02 43 1 0.43 -0.45 0.16 -0.00 0.00 -0.00 0.01 -0.01 0.01 44 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3253.5237 3268.1623 3709.6094 Red. masses -- 1.0967 1.0946 1.0650 Frc consts -- 6.8398 6.8882 8.6348 IR Inten -- 8.9544 2.9322 316.0407 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 0.02 -0.06 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.07 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.01 -0.01 0.01 -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 0.04 -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 0.83 -0.28 0.46 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.05 0.08 -0.09 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 0.05 -0.35 0.93 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 -0.49 -0.40 0.77 -0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 -0.02 -0.01 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.02 0.02 -0.01 -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 -- 7635.29840******************** X 0.11834 0.94260 -0.31225 Y -0.43833 0.33175 0.83535 Z 0.89099 0.03801 0.45243 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01134 0.00384 0.00315 Rotational constants (GHZ): 0.23637 0.07999 0.06574 Zero-point vibrational energy 939888.1 (Joules/Mol) 224.63865 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.56 36.60 43.07 47.67 65.11 (Kelvin) 77.84 86.99 98.82 115.94 120.48 172.92 183.16 219.43 227.92 257.01 281.83 286.06 326.06 338.97 361.34 385.83 413.17 439.31 449.51 457.39 486.82 548.57 565.31 587.87 589.05 595.23 625.68 670.07 681.93 693.64 772.40 784.76 790.58 813.81 822.08 826.70 836.16 883.82 925.61 928.40 950.70 964.99 998.71 1002.33 1024.52 1041.21 1042.28 1094.11 1106.56 1123.25 1127.75 1134.51 1181.72 1189.25 1210.53 1250.02 1257.30 1264.26 1272.34 1277.85 1334.26 1336.10 1366.98 1380.64 1385.93 1433.75 1438.21 1459.18 1471.54 1492.55 1502.12 1521.66 1557.15 1597.21 1614.39 1634.66 1649.71 1662.87 1689.56 1702.46 1729.75 1742.22 1764.47 1770.27 1777.52 1794.24 1815.99 1885.76 1892.12 1899.76 1903.95 1937.41 1941.01 1948.14 1970.41 1999.09 2008.15 2018.59 2023.83 2065.77 2100.24 2100.42 2130.94 2135.91 2138.19 2148.09 2187.65 2209.54 2240.17 2252.43 2264.72 2324.67 2389.06 2408.04 2424.24 3340.99 4402.19 4435.07 4473.92 4544.36 4556.95 4570.50 4577.54 4584.00 4615.92 4619.54 4626.59 4647.35 4660.52 4678.77 4681.09 4702.16 5337.30 Zero-point correction= 0.357984 (Hartree/Particle) Thermal correction to Energy= 0.384461 Thermal correction to Enthalpy= 0.385405 Thermal correction to Gibbs Free Energy= 0.298406 Sum of electronic and zero-point Energies= -1794.918088 Sum of electronic and thermal Energies= -1794.891612 Sum of electronic and thermal Enthalpies= -1794.890667 Sum of electronic and thermal Free Energies= -1794.977667 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.253 101.871 183.105 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.801 Vibrational 239.476 95.909 102.189 Vibration 1 0.593 1.986 7.208 Vibration 2 0.593 1.985 6.157 Vibration 3 0.594 1.984 5.834 Vibration 4 0.594 1.983 5.632 Vibration 5 0.595 1.979 5.015 Vibration 6 0.596 1.976 4.662 Vibration 7 0.597 1.973 4.442 Vibration 8 0.598 1.969 4.191 Vibration 9 0.600 1.962 3.877 Vibration 10 0.601 1.960 3.801 Vibration 11 0.609 1.932 3.097 Vibration 12 0.611 1.926 2.986 Vibration 13 0.619 1.900 2.641 Vibration 14 0.621 1.893 2.569 Vibration 15 0.629 1.869 2.343 Vibration 16 0.636 1.846 2.171 Vibration 17 0.637 1.842 2.144 Vibration 18 0.650 1.800 1.906 Vibration 19 0.655 1.786 1.836 Vibration 20 0.663 1.761 1.723 Vibration 21 0.673 1.732 1.608 Vibration 22 0.684 1.698 1.491 Vibration 23 0.696 1.664 1.388 Vibration 24 0.701 1.650 1.349 Vibration 25 0.704 1.639 1.321 Vibration 26 0.719 1.599 1.220 Vibration 27 0.751 1.510 1.034 Vibration 28 0.760 1.485 0.989 Vibration 29 0.773 1.452 0.932 Vibration 30 0.774 1.450 0.929 Vibration 31 0.777 1.440 0.914 Vibration 32 0.795 1.394 0.843 Vibration 33 0.823 1.326 0.750 Vibration 34 0.831 1.308 0.727 Vibration 35 0.838 1.290 0.704 Vibration 36 0.892 1.169 0.572 Vibration 37 0.901 1.150 0.554 Vibration 38 0.905 1.141 0.545 Vibration 39 0.921 1.106 0.513 Vibration 40 0.928 1.093 0.502 Vibration 41 0.931 1.086 0.495 Vibration 42 0.938 1.072 0.483 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.552996-137 -137.257278 -316.046563 Total V=0 0.253514D+28 27.404002 63.100047 Vib (Bot) 0.625344-153 -153.203881 -352.764972 Vib (Bot) 1 0.138288D+02 1.140784 2.626753 Vib (Bot) 2 0.814195D+01 0.910729 2.097030 Vib (Bot) 3 0.691610D+01 0.839861 1.933852 Vib (Bot) 4 0.624736D+01 0.795697 1.832159 Vib (Bot) 5 0.456984D+01 0.659901 1.519479 Vib (Bot) 6 0.381940D+01 0.581995 1.340093 Vib (Bot) 7 0.341509D+01 0.533402 1.228203 Vib (Bot) 8 0.300344D+01 0.477619 1.099759 Vib (Bot) 9 0.255537D+01 0.407454 0.938197 Vib (Bot) 10 0.245788D+01 0.390560 0.899298 Vib (Bot) 11 0.170024D+01 0.230509 0.530767 Vib (Bot) 12 0.160249D+01 0.204794 0.471556 Vib (Bot) 13 0.132854D+01 0.123374 0.284078 Vib (Bot) 14 0.127680D+01 0.106121 0.244354 Vib (Bot) 15 0.112490D+01 0.051115 0.117697 Vib (Bot) 16 0.101951D+01 0.008393 0.019327 Vib (Bot) 17 0.100333D+01 0.001442 0.003320 Vib (Bot) 18 0.870364D+00 -0.060299 -0.138843 Vib (Bot) 19 0.833938D+00 -0.078866 -0.181596 Vib (Bot) 20 0.776700D+00 -0.109747 -0.252701 Vib (Bot) 21 0.721346D+00 -0.141857 -0.326637 Vib (Bot) 22 0.666954D+00 -0.175904 -0.405034 Vib (Bot) 23 0.620969D+00 -0.206930 -0.476474 Vib (Bot) 24 0.604392D+00 -0.218681 -0.503532 Vib (Bot) 25 0.592068D+00 -0.227629 -0.524134 Vib (Bot) 26 0.549359D+00 -0.260143 -0.599002 Vib (Bot) 27 0.473793D+00 -0.324411 -0.746984 Vib (Bot) 28 0.455968D+00 -0.341066 -0.785333 Vib (Bot) 29 0.433458D+00 -0.363053 -0.835960 Vib (Bot) 30 0.432327D+00 -0.364188 -0.838574 Vib (Bot) 31 0.426463D+00 -0.370118 -0.852229 Vib (Bot) 32 0.399140D+00 -0.398875 -0.918443 Vib (Bot) 33 0.363479D+00 -0.439521 -1.012034 Vib (Bot) 34 0.354685D+00 -0.450157 -1.036524 Vib (Bot) 35 0.346285D+00 -0.460567 -1.060495 Vib (Bot) 36 0.296000D+00 -0.528709 -1.217397 Vib (Bot) 37 0.288977D+00 -0.539137 -1.241409 Vib (Bot) 38 0.285742D+00 -0.544026 -1.252667 Vib (Bot) 39 0.273273D+00 -0.563403 -1.297284 Vib (Bot) 40 0.268995D+00 -0.570257 -1.313064 Vib (Bot) 41 0.266641D+00 -0.574073 -1.321852 Vib (Bot) 42 0.261899D+00 -0.581867 -1.339797 Vib (Bot) 43 0.239498D+00 -0.620697 -1.429209 Vib (V=0) 0.286681D+12 11.457399 26.381637 Vib (V=0) 1 0.143378D+02 1.156484 2.662902 Vib (V=0) 2 0.865729D+01 0.937382 2.158402 Vib (V=0) 3 0.743415D+01 0.871231 2.006084 Vib (V=0) 4 0.676734D+01 0.830418 1.912108 Vib (V=0) 5 0.509711D+01 0.707324 1.628675 Vib (V=0) 6 0.435199D+01 0.638688 1.470632 Vib (V=0) 7 0.395150D+01 0.596762 1.374094 Vib (V=0) 8 0.354478D+01 0.549589 1.265475 Vib (V=0) 9 0.310383D+01 0.491897 1.132636 Vib (V=0) 10 0.300822D+01 0.478309 1.101348 Vib (V=0) 11 0.227223D+01 0.356453 0.820762 Vib (V=0) 12 0.217868D+01 0.338193 0.778718 Vib (V=0) 13 0.191951D+01 0.283191 0.652070 Vib (V=0) 14 0.187121D+01 0.272122 0.626583 Vib (V=0) 15 0.173102D+01 0.238302 0.548710 Vib (V=0) 16 0.163552D+01 0.213656 0.491962 Vib (V=0) 17 0.162101D+01 0.209785 0.483049 Vib (V=0) 18 0.150376D+01 0.177179 0.407969 Vib (V=0) 19 0.147234D+01 0.168009 0.386856 Vib (V=0) 20 0.142372D+01 0.153425 0.353275 Vib (V=0) 21 0.137769D+01 0.139152 0.320408 Vib (V=0) 22 0.133356D+01 0.125014 0.287855 Vib (V=0) 23 0.129725D+01 0.113023 0.260244 Vib (V=0) 24 0.128440D+01 0.108702 0.250295 Vib (V=0) 25 0.127495D+01 0.105492 0.242905 Vib (V=0) 26 0.124283D+01 0.094412 0.217391 Vib (V=0) 27 0.118883D+01 0.075118 0.172966 Vib (V=0) 28 0.117669D+01 0.070661 0.162704 Vib (V=0) 29 0.116173D+01 0.065105 0.149910 Vib (V=0) 30 0.116099D+01 0.064828 0.149272 Vib (V=0) 31 0.115717D+01 0.063397 0.145976 Vib (V=0) 32 0.113978D+01 0.056819 0.130831 Vib (V=0) 33 0.111816D+01 0.048502 0.111681 Vib (V=0) 34 0.111303D+01 0.046506 0.107083 Vib (V=0) 35 0.110820D+01 0.044620 0.102741 Vib (V=0) 36 0.108105D+01 0.033845 0.077930 Vib (V=0) 37 0.107750D+01 0.032418 0.074645 Vib (V=0) 38 0.107589D+01 0.031768 0.073147 Vib (V=0) 39 0.106981D+01 0.029305 0.067477 Vib (V=0) 40 0.106777D+01 0.028476 0.065568 Vib (V=0) 41 0.106665D+01 0.028024 0.064527 Vib (V=0) 42 0.106444D+01 0.027121 0.062448 Vib (V=0) 43 0.105440D+01 0.023005 0.052972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.246184D+08 7.391259 17.019004 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002811 -0.000007909 -0.000000835 2 9 -0.000005369 -0.000002641 0.000002403 3 9 -0.000002611 0.000008469 0.000000699 4 8 0.000000723 0.000002231 -0.000000444 5 7 -0.000004155 0.000002950 0.000001233 6 7 -0.000002871 0.000003244 0.000001199 7 7 -0.000006299 0.000006979 0.000002092 8 7 0.000002158 -0.000002775 -0.000000754 9 7 0.000006844 0.000001379 -0.000002645 10 6 -0.000003461 0.000006419 0.000001161 11 6 -0.000005689 0.000004608 0.000002466 12 6 -0.000003477 -0.000000272 0.000001529 13 6 -0.000001234 0.000000213 0.000000410 14 6 0.000000133 -0.000002850 0.000000126 15 6 0.000002188 -0.000002507 -0.000000854 16 6 0.000001611 -0.000004175 -0.000000531 17 6 0.000004173 -0.000007358 -0.000001387 18 6 0.000003674 -0.000004554 -0.000001240 19 6 0.000005700 0.000000502 -0.000002964 20 6 0.000004401 -0.000003107 -0.000001771 21 6 0.000006087 -0.000004520 -0.000002649 22 6 0.000006818 -0.000003477 -0.000002681 23 6 0.000005714 -0.000000711 -0.000002263 24 6 0.000003386 0.000000650 -0.000001713 25 6 0.000002908 -0.000000725 -0.000001096 26 6 -0.000002481 0.000001592 0.000000850 27 6 -0.000002088 0.000004495 0.000000731 28 6 -0.000003274 0.000005567 0.000001326 29 6 -0.000005320 0.000004281 0.000002012 30 6 -0.000006196 0.000001464 0.000002676 31 6 -0.000004663 0.000000033 0.000002147 32 1 -0.000003137 0.000007543 0.000001010 33 1 -0.000007192 0.000004261 0.000003119 34 1 0.000001484 0.000001446 -0.000000707 35 1 -0.000001380 -0.000004447 0.000000825 36 1 0.000005046 -0.000009189 -0.000001722 37 1 0.000007263 -0.000006666 -0.000002768 38 1 0.000008270 -0.000004576 -0.000003273 39 1 0.000002458 0.000002605 -0.000001194 40 1 0.000001414 0.000000417 -0.000000569 41 1 -0.000000446 0.000005710 -0.000000160 42 1 -0.000006396 0.000005393 0.000002423 43 1 -0.000007680 0.000000219 0.000003258 44 1 -0.000005220 -0.000001316 0.000002346 45 1 -0.000002622 -0.000001720 0.000001237 46 1 0.000003637 -0.000000773 -0.000001533 47 1 0.000003282 -0.000004576 -0.000001185 48 1 0.000001079 -0.000001824 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009189 RMS 0.000003674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000410 RMS 0.000000068 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 --- 0.00109 0.00234 0.00289 0.00416 0.00708 Eigenvalues --- 0.00779 0.00929 0.01067 0.01353 0.01356 Eigenvalues --- 0.01555 0.01656 0.01672 0.01770 0.01851 Eigenvalues --- 0.01873 0.01984 0.02168 0.02198 0.02245 Eigenvalues --- 0.02299 0.02410 0.02438 0.02460 0.02607 Eigenvalues --- 0.02674 0.02792 0.02839 0.02870 0.03288 Eigenvalues --- 0.03631 0.03639 0.03801 0.04186 0.04246 Eigenvalues --- 0.04486 0.04530 0.04706 0.04988 0.05080 Eigenvalues --- 0.05548 0.05672 0.06204 0.06330 0.07095 Eigenvalues --- 0.07531 0.07684 0.07964 0.08019 0.09194 Eigenvalues --- 0.10182 0.10598 0.10711 0.11291 0.11381 Eigenvalues --- 0.11461 0.11661 0.11775 0.11965 0.12137 Eigenvalues --- 0.12718 0.13631 0.14441 0.15167 0.15438 Eigenvalues --- 0.16424 0.16986 0.17203 0.17564 0.18284 Eigenvalues --- 0.18562 0.19042 0.19257 0.19311 0.19454 Eigenvalues --- 0.19667 0.19849 0.20900 0.21425 0.21962 Eigenvalues --- 0.22324 0.22852 0.22941 0.23411 0.25468 Eigenvalues --- 0.26368 0.26569 0.28466 0.28530 0.29564 Eigenvalues --- 0.30179 0.31244 0.31738 0.32329 0.33704 Eigenvalues --- 0.34567 0.34748 0.34765 0.34811 0.34916 Eigenvalues --- 0.35095 0.35478 0.35617 0.35825 0.36067 Eigenvalues --- 0.36266 0.36556 0.36618 0.36795 0.36803 Eigenvalues --- 0.37119 0.37490 0.37853 0.38362 0.38769 Eigenvalues --- 0.39994 0.40840 0.41543 0.42022 0.42170 Eigenvalues --- 0.42967 0.44286 0.44660 0.47111 0.47257 Eigenvalues --- 0.47717 0.47973 0.48370 0.48860 0.50162 Eigenvalues --- 0.50617 0.51744 0.52361 0.52624 0.53513 Eigenvalues --- 0.60148 0.61233 1.20693 Angle between quadratic step and forces= 79.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31230 -0.00000 0.00000 -0.00000 -0.00000 3.31230 R2 3.24378 -0.00000 0.00000 -0.00000 -0.00000 3.24378 R3 2.57151 -0.00000 0.00000 -0.00000 -0.00000 2.57151 R4 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R5 2.65624 -0.00000 0.00000 0.00000 0.00000 2.65624 R6 1.83640 -0.00000 0.00000 -0.00000 -0.00000 1.83640 R7 2.57008 0.00000 0.00000 0.00000 0.00000 2.57008 R8 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55145 R9 2.72613 0.00000 0.00000 0.00000 0.00000 2.72613 R10 2.50661 0.00000 0.00000 0.00000 0.00000 2.50661 R11 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R12 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49575 R13 2.46201 0.00000 0.00000 0.00000 0.00000 2.46201 R14 2.60182 -0.00000 0.00000 -0.00000 -0.00000 2.60182 R15 2.20836 0.00000 0.00000 0.00000 0.00000 2.20836 R16 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R17 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04568 R18 2.94384 0.00000 0.00000 -0.00000 -0.00000 2.94384 R19 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R20 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.87646 -0.00000 0.00000 -0.00000 -0.00000 2.87645 R23 2.89173 0.00000 0.00000 0.00000 0.00000 2.89173 R24 2.84281 -0.00000 0.00000 -0.00000 -0.00000 2.84281 R25 2.07272 -0.00000 0.00000 -0.00000 -0.00000 2.07272 R26 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R27 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59570 -0.00000 0.00000 -0.00000 -0.00000 2.59570 R30 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R31 2.76485 -0.00000 0.00000 -0.00000 -0.00000 2.76485 R32 2.69356 -0.00000 0.00000 -0.00000 -0.00000 2.69356 R33 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R34 2.65312 -0.00000 0.00000 -0.00000 -0.00000 2.65312 R35 2.61530 0.00000 0.00000 0.00000 0.00000 2.61530 R36 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R37 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R38 2.05048 0.00000 0.00000 0.00000 0.00000 2.05048 R39 2.65107 -0.00000 0.00000 -0.00000 -0.00000 2.65107 R40 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R41 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R42 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R43 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R44 2.63794 -0.00000 0.00000 -0.00000 -0.00000 2.63794 R45 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R46 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 R47 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R48 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R49 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R50 2.61737 -0.00000 0.00000 0.00000 0.00000 2.61737 R51 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 A1 1.55792 0.00000 0.00000 0.00000 0.00000 1.55792 A2 1.85459 0.00000 0.00000 -0.00000 -0.00000 1.85459 A3 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A4 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A5 2.26965 0.00000 0.00000 0.00000 0.00000 2.26965 A6 1.77487 -0.00000 0.00000 -0.00000 -0.00000 1.77487 A7 1.77962 0.00000 0.00000 0.00000 0.00000 1.77962 A8 1.96655 0.00000 0.00000 0.00000 0.00000 1.96655 A9 2.02389 -0.00000 0.00000 -0.00000 -0.00000 2.02389 A10 2.11411 0.00000 0.00000 -0.00000 -0.00000 2.11411 A11 2.14516 0.00000 0.00000 0.00000 0.00000 2.14516 A12 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A13 2.13799 -0.00000 0.00000 -0.00000 -0.00000 2.13799 A14 2.21074 -0.00000 0.00000 0.00000 0.00000 2.21074 A15 1.94024 0.00000 0.00000 0.00000 0.00000 1.94024 A16 1.90878 -0.00000 0.00000 0.00000 0.00000 1.90878 A17 1.85742 0.00000 0.00000 -0.00000 -0.00000 1.85742 A18 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A19 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A20 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A21 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A22 1.92320 0.00000 0.00000 -0.00000 -0.00000 1.92320 A23 1.85395 -0.00000 0.00000 0.00000 0.00000 1.85395 A24 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A25 1.89344 -0.00000 0.00000 -0.00000 -0.00000 1.89344 A26 1.93909 0.00000 0.00000 0.00000 0.00000 1.93909 A27 1.93447 -0.00000 0.00000 -0.00000 -0.00000 1.93447 A28 1.93763 0.00000 0.00000 0.00000 0.00000 1.93763 A29 1.88691 -0.00000 0.00000 0.00000 0.00000 1.88691 A30 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A31 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A32 1.87908 -0.00000 0.00000 -0.00000 -0.00000 1.87908 A33 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A34 1.94169 -0.00000 0.00000 -0.00000 -0.00000 1.94169 A35 1.93444 0.00000 0.00000 -0.00000 -0.00000 1.93444 A36 1.89511 -0.00000 0.00000 0.00000 0.00000 1.89511 A37 1.88915 -0.00000 0.00000 0.00000 0.00000 1.88915 A38 1.88571 -0.00000 0.00000 -0.00000 -0.00000 1.88571 A39 1.97803 -0.00000 0.00000 -0.00000 -0.00000 1.97803 A40 2.12319 -0.00000 0.00000 0.00000 0.00000 2.12319 A41 2.18178 0.00000 0.00000 0.00000 0.00000 2.18178 A42 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A43 2.10585 -0.00000 0.00000 -0.00000 -0.00000 2.10585 A44 2.24316 0.00000 0.00000 0.00000 0.00000 2.24316 A45 1.98893 -0.00000 0.00000 -0.00000 -0.00000 1.98893 A46 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A47 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A48 2.11765 -0.00000 0.00000 -0.00000 -0.00000 2.11765 A49 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A52 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A53 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A54 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A55 2.10396 0.00000 0.00000 -0.00000 -0.00000 2.10396 A56 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A57 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A58 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A59 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A60 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A61 2.08609 -0.00000 0.00000 -0.00000 -0.00000 2.08609 A62 2.09805 -0.00000 0.00000 0.00000 0.00000 2.09805 A63 2.10200 0.00000 0.00000 0.00000 0.00000 2.10200 A64 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A65 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A66 2.10454 -0.00000 0.00000 -0.00000 -0.00000 2.10454 A67 2.13425 -0.00000 0.00000 -0.00000 -0.00000 2.13425 A68 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 A69 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A70 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A71 2.10380 -0.00000 0.00000 -0.00000 -0.00000 2.10380 A72 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A73 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A74 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A75 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 A76 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A77 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A78 2.08007 -0.00000 0.00000 -0.00000 -0.00000 2.08007 A79 2.12263 0.00000 0.00000 -0.00000 -0.00000 2.12263 A80 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A81 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A82 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A83 2.14922 0.00000 0.00000 -0.00000 -0.00000 2.14922 A84 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 A85 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D1 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D2 3.12767 0.00000 0.00000 0.00000 0.00000 3.12767 D3 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D4 3.10210 -0.00000 0.00000 -0.00000 -0.00000 3.10210 D5 0.97486 0.00000 0.00000 0.00000 0.00000 0.97486 D6 -1.15571 -0.00000 0.00000 0.00000 0.00000 -1.15571 D7 3.02554 -0.00000 0.00000 0.00000 0.00000 3.02555 D8 0.01975 0.00000 0.00000 -0.00000 -0.00000 0.01975 D9 3.02356 0.00000 0.00000 0.00000 0.00000 3.02356 D10 -0.02445 -0.00000 0.00000 0.00000 0.00000 -0.02445 D11 3.12907 -0.00000 0.00000 0.00000 0.00000 3.12907 D12 -3.00980 -0.00000 0.00000 -0.00000 -0.00000 -3.00980 D13 0.14373 -0.00000 0.00000 -0.00000 -0.00000 0.14372 D14 -1.55114 -0.00000 0.00000 -0.00000 -0.00000 -1.55114 D15 2.59829 -0.00000 0.00000 -0.00000 -0.00000 2.59829 D16 0.55485 0.00000 0.00000 -0.00000 -0.00000 0.55484 D17 1.42056 -0.00000 0.00000 -0.00000 -0.00000 1.42056 D18 -0.71320 -0.00000 0.00000 -0.00000 -0.00000 -0.71320 D19 -2.75664 0.00000 0.00000 -0.00000 -0.00000 -2.75664 D20 -0.00971 -0.00000 0.00000 -0.00000 -0.00000 -0.00971 D21 3.12388 -0.00000 0.00000 0.00000 0.00000 3.12388 D22 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D23 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13761 D24 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01696 D25 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D26 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D27 -3.13363 -0.00000 0.00000 -0.00000 -0.00000 -3.13363 D28 0.01449 -0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.09190 0.00000 0.00000 0.00000 0.00000 -3.09190 D30 0.71372 0.00000 0.00000 0.00001 0.00001 0.71373 D31 2.84404 0.00000 0.00000 0.00001 0.00001 2.84404 D32 -1.31253 0.00000 0.00000 0.00001 0.00001 -1.31252 D33 2.83622 -0.00000 0.00000 0.00001 0.00001 2.83623 D34 -1.31665 0.00000 0.00000 0.00001 0.00001 -1.31664 D35 0.80997 0.00000 0.00000 0.00001 0.00001 0.80998 D36 -1.34726 -0.00000 0.00000 0.00001 0.00001 -1.34726 D37 0.78305 0.00000 0.00000 0.00001 0.00001 0.78306 D38 2.90967 0.00000 0.00000 0.00001 0.00001 2.90968 D39 -1.08935 0.00000 0.00000 0.00000 0.00000 -1.08934 D40 1.05871 0.00000 0.00000 0.00000 0.00000 1.05871 D41 3.11616 0.00000 0.00000 0.00000 0.00000 3.11616 D42 3.05992 -0.00000 0.00000 0.00000 0.00000 3.05992 D43 -1.07521 -0.00000 0.00000 0.00000 0.00000 -1.07521 D44 0.98223 -0.00000 0.00000 0.00000 0.00000 0.98224 D45 0.96057 0.00000 0.00000 0.00000 0.00000 0.96057 D46 3.10862 0.00000 0.00000 0.00000 0.00000 3.10862 D47 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11711 D48 -0.05847 0.00000 0.00000 -0.00000 -0.00000 -0.05847 D49 3.12919 0.00000 0.00000 0.00000 0.00000 3.12919 D50 2.01596 0.00000 0.00000 -0.00000 -0.00000 2.01595 D51 -1.07957 0.00000 0.00000 0.00000 0.00000 -1.07957 D52 -2.15009 0.00000 0.00000 -0.00000 -0.00000 -2.15009 D53 1.03757 0.00000 0.00000 0.00000 0.00000 1.03757 D54 0.97139 0.00000 0.00000 0.00000 0.00000 0.97139 D55 3.06973 0.00000 0.00000 0.00000 0.00000 3.06973 D56 -1.11492 0.00000 0.00000 0.00000 0.00000 -1.11492 D57 -1.18292 -0.00000 0.00000 0.00000 0.00000 -1.18292 D58 0.91542 -0.00000 0.00000 0.00000 0.00000 0.91542 D59 3.01396 -0.00000 0.00000 0.00000 0.00000 3.01396 D60 3.04285 0.00000 0.00000 0.00000 0.00000 3.04285 D61 -1.14200 0.00000 0.00000 0.00000 0.00000 -1.14199 D62 0.95655 0.00000 0.00000 0.00000 0.00000 0.95655 D63 2.89992 0.00000 0.00000 -0.00000 -0.00000 2.89992 D64 -0.26326 0.00000 0.00000 -0.00000 -0.00000 -0.26326 D65 -1.23079 -0.00000 0.00000 -0.00000 -0.00000 -1.23079 D66 1.88921 0.00000 0.00000 -0.00000 -0.00000 1.88921 D67 0.83773 -0.00000 0.00000 -0.00000 -0.00000 0.83773 D68 -2.32546 -0.00000 0.00000 -0.00000 -0.00000 -2.32546 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 3.09287 0.00000 0.00000 -0.00000 -0.00000 3.09287 D71 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D72 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D73 -2.86747 -0.00000 0.00000 -0.00000 -0.00000 -2.86747 D74 0.28967 -0.00000 0.00000 -0.00000 -0.00000 0.28967 D75 0.31442 -0.00000 0.00000 -0.00000 -0.00000 0.31442 D76 -2.81162 -0.00000 0.00000 -0.00000 -0.00000 -2.81162 D77 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D78 0.04077 0.00000 0.00000 0.00000 0.00000 0.04077 D79 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D80 -3.11626 -0.00000 0.00000 -0.00000 -0.00000 -3.11626 D81 3.12186 -0.00000 0.00000 -0.00000 -0.00000 3.12186 D82 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D83 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D84 -3.12515 -0.00000 0.00000 0.00000 0.00000 -3.12515 D85 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D86 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D87 3.11890 0.00000 0.00000 0.00000 0.00000 3.11890 D88 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D89 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D90 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D91 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D92 3.13271 0.00000 0.00000 0.00000 0.00000 3.13271 D93 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D96 3.13682 0.00000 0.00000 0.00000 0.00000 3.13682 D97 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D98 3.12217 -0.00000 0.00000 -0.00000 -0.00000 3.12217 D99 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D100 -0.01361 0.00000 0.00000 -0.00000 -0.00000 -0.01361 D101 -3.09834 0.00000 0.00000 0.00000 0.00000 -3.09834 D102 0.02954 0.00000 0.00000 0.00000 0.00000 0.02954 D103 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D104 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D105 -0.03727 0.00000 0.00000 -0.00000 -0.00000 -0.03728 D106 3.09601 -0.00000 0.00000 -0.00000 -0.00000 3.09601 D107 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D108 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D111 0.01301 -0.00000 0.00000 0.00000 0.00000 0.01301 D112 -3.12587 0.00000 0.00000 0.00000 0.00000 -3.12587 D113 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D114 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D115 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D116 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D121 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D122 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D123 -0.00654 -0.00000 0.00000 -0.00000 -0.00000 -0.00654 D124 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 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=-2.218682D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7528 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7165 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3608 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3431 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4056 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9718 -DE/DX = 0.0 ! ! R7 R(5,6) 1.36 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3502 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4426 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3264 -DE/DX = 0.0 ! ! R11 R(7,10) 1.357 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3028 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3768 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1686 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0825 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5578 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0921 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5611 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5222 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5302 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0968 -DE/DX = 0.0 ! ! R26 R(15,46) 1.093 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3736 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0808 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4631 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4254 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4026 -DE/DX = 0.0 ! ! R34 R(20,25) 1.404 -DE/DX = 0.0 ! ! R35 R(21,22) 1.384 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0867 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4038 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4029 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3853 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0878 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3956 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3875 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0827 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3873 -DE/DX = 0.0 ! ! R48 R(29,30) 1.391 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0839 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0842 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.2621 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2603 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5335 -DE/DX = 0.0 ! ! A4 A(6,5,12) 119.8428 -DE/DX = 0.0 ! ! A5 A(11,5,12) 130.0414 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6924 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9646 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6752 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9602 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1297 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9085 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.8324 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.4976 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.666 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.1677 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.3651 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4223 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4745 -DE/DX = 0.0 ! ! A19 A(13,12,45) 110.7385 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5555 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.5417 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1915 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.2237 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.2159 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.4863 -DE/DX = 0.0 ! ! A26 A(14,13,26) 111.1015 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.8369 -DE/DX = 0.0 ! ! A28 A(13,14,16) 111.0183 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1117 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.3969 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.702 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.6634 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8013 -DE/DX = 0.0 ! ! A34 A(14,15,47) 111.2506 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.8355 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5816 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.2406 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0432 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3328 -DE/DX = 0.0 ! ! A40 A(1,16,14) 121.6501 -DE/DX = 0.0 ! ! A41 A(8,16,14) 125.007 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.767 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6565 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5237 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9574 -DE/DX = 0.0 ! ! A46 A(8,18,20) 118.9834 -DE/DX = 0.0 ! ! A47 A(17,18,20) 127.0237 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3325 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.6759 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9857 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8637 -DE/DX = 0.0 ! ! A52 A(20,21,37) 119.8309 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.2953 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9147 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.548 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.5356 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0844 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.382 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5336 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.2656 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.5243 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2092 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.436 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.7367 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8164 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5812 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.2837 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0854 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9381 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5185 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5387 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7464 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.892 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3614 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2951 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0992 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6057 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.179 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6177 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2033 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1499 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7074 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1411 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8772 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9444 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.306 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2025 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.1622 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) 177.737 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 55.8552 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -66.2171 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) 173.351 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 1.1316 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 173.2373 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -1.4011 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.2825 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -172.4489 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 8.2348 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.8739 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.8708 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.7902 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.392 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -40.8633 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -157.9439 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.5561 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 178.9851 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.2398 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.772 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.9715 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.7473 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.6908 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.5439 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8302 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -177.1527 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 40.8936 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 162.9517 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -75.2019 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 162.5038 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -75.4382 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 46.4082 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -77.1921 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 44.866 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 166.7124 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.4148 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.6597 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.5427 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 175.3203 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -61.6052 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 56.2779 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.0366 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.1111 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -64.0059 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -3.35 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.2895 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 115.5057 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.8547 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -123.1912 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4483 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 55.6567 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 175.8825 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -63.8799 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -67.7761 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 52.4497 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 172.6873 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 174.3427 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -65.4315 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 54.8061 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 166.1532 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -15.0839 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -70.5193 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 108.2436 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 47.9982 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -133.2389 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5814 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 177.2084 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) -177.9147 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.1248 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) -164.2939 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) 16.597 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) 18.015 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) -161.0941 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) -178.8272 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) 2.3361 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) 0.2879 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) -178.5488 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) 178.8696 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0719 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) -0.2605 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.0582 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) -0.1433 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) -179.6606 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) 178.6996 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) -0.8178 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) -179.955 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0314 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) -0.4328 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) 179.4909 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9809 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.3501 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) 0.0575 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7265 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0903 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) 178.8871 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) -179.5764 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) -0.7797 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.5218 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.6924 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0281 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.1861 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -2.1357 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.3883 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.5834 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0594 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9516 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1069 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.7455 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.0991 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9402 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0311 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0958 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8134 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.008 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9827 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8997 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.075 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.6005 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.07 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.3749 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9053 -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 0.341767D+01 0.868685D+01 0.289762D+02 x -0.315169D+01 -0.801079D+01 -0.267211D+02 y 0.238890D+00 0.607197D+00 0.202539D+01 z -0.130010D+01 -0.330453D+01 -0.110227D+02 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 0.287802D+03 0.426479D+02 0.474522D+02 aniso 0.235276D+03 0.348643D+02 0.387918D+02 xx 0.312636D+03 0.463279D+02 0.515468D+02 yx -0.528524D+00 -0.783192D-01 -0.871419D-01 yy 0.203319D+03 0.301288D+02 0.335228D+02 zx 0.594183D+02 0.880489D+01 0.979676D+01 zy -0.962536D+02 -0.142633D+02 -0.158701D+02 zz 0.347451D+03 0.514869D+02 0.572869D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.76292432 -14.13775778 1.82068786 9 -5.86609182 -21.08149694 2.63638637 9 2.72939239 -18.09063952 -2.09329924 8 -5.92474433 -15.87971721 -3.43889432 7 -7.11738270 -20.68560031 -4.91982757 7 -8.05549016 -19.62833845 -7.06632560 7 -4.76192572 -22.24053048 -7.96973501 7 -11.00104638 -14.89217175 -2.63119709 7 -18.01970975 -12.59938281 -14.98881191 6 -6.57833865 -20.64208406 -8.81945316 6 -5.14726856 -22.19787402 -5.50427630 6 -8.03483878 -19.86141274 -2.48862075 6 -6.46584402 -17.58563274 -1.47606556 6 -7.93345099 -16.21733992 0.68650626 6 -6.32618493 -14.11329730 1.84917894 6 -10.40150837 -15.17087627 -0.25962615 6 -14.59775776 -13.33038768 -0.72954227 6 -13.37298606 -13.87245448 -2.95299902 6 -17.22214926 -12.80880303 -12.94017516 6 -14.35911431 -13.55699017 -5.51666916 6 -16.44670023 -11.99970569 -6.00845300 6 -17.39256910 -11.75016921 -8.43390812 6 -16.25470532 -13.06223328 -10.43915574 6 -14.16168707 -14.61791769 -9.96237865 6 -13.22472743 -14.86031764 -7.53000732 6 -3.92862245 -18.56964992 -0.54428727 6 -1.68874624 -17.83743548 -1.72823936 6 0.60173490 -18.82515032 -0.92045458 6 0.77090105 -20.54684562 1.04935303 6 -1.44739518 -21.29314510 2.24584613 6 -3.72999233 -20.30055131 1.43643441 1 -6.84073100 -20.21196885 -10.79946023 1 -4.08953482 -23.22287755 -4.08463377 1 -7.54193617 -15.40543376 -4.16835249 1 -8.36457514 -17.61367220 2.15639347 1 -16.47914557 -12.58148430 -0.46343297 1 -17.31702912 -10.94411057 -4.47694744 1 -19.00166924 -10.53465587 -8.80508860 1 -13.28751027 -15.63865246 -11.51134177 1 -11.62251826 -16.09699811 -7.17036127 1 -1.75881427 -16.51736395 -3.28990502 1 2.59687756 -21.27864968 1.62002567 1 -1.43339944 -22.63312532 3.79571467 1 -7.96073139 -21.43797279 -1.15885070 1 -10.00545641 -19.32539980 -2.76084792 1 -5.71732556 -12.80169906 0.37424842 1 -7.38952079 -13.05767950 3.27058845 1 -4.64270259 -14.89159183 2.75722056 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.341767D+01 0.868685D+01 0.289762D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.341767D+01 0.868685D+01 0.289762D+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 0.287802D+03 0.426479D+02 0.474522D+02 aniso 0.235276D+03 0.348643D+02 0.387918D+02 xx 0.308199D+03 0.456704D+02 0.508152D+02 yx -0.796363D+02 -0.118009D+02 -0.131303D+02 yy 0.191192D+03 0.283318D+02 0.315233D+02 zx 0.616301D+02 0.913264D+01 0.101614D+02 zy -0.230743D+02 -0.341926D+01 -0.380444D+01 zz 0.364015D+03 0.539415D+02 0.600180D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\09-Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Test G enChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,-3.1322469895,7.206 8712117,6.3846543593\F,-1.9574574327,11.0689274793,3.1116815642\F,2.02 30831047,9.5292863522,-0.2413921433\O,0.8667876941,8.0998411615,4.1708 637988\N,1.4659132243,10.549755783,5.2287419385\N,2.2966654992,9.88968 02943,6.0795203843\N,3.471241422,11.3150687076,4.750761553\N,-0.583143 988,7.4835438772,6.4489478376\N,3.9646208979,5.6440230115,12.276818182 1\C,3.4773508083,10.3958874149,5.7490852379\C,2.1887670938,11.37424790 87,4.4409264865\C,0.0727297122,10.1824147967,5.1565619555\C,-0.1588449 074,9.0586094261,4.1028949002\C,-1.5461581071,8.3808286937,4.333136144 2\C,-1.8389696801,7.3540795072,3.2369262966\C,-1.611757543,7.733041823 5,5.6892836858\C,-2.2804935482,6.6414730008,7.7635446924\C,-0.93322311 25,6.8753287066,7.6335007969\C,3.1321183953,5.8499353121,11.4829649303 \C,0.10967978,6.5897889869,8.6191288186\C,-0.112958991,5.6988513509,9. 679252786\C,0.8723046425,5.4541828611,10.6198500821\C,2.1144596019,6.0 999851536,10.5167718994\C,2.3454857477,6.9896582122,9.4569586955\C,1.3 548605729,7.2305992563,8.5190528278\C,-0.0737313653,9.6746461273,2.713 5753803\C,0.9410237242,9.3001011491,1.8317784656\C,1.0366051685,9.9074 043023,0.5879636366\C,0.1522651892,10.8923021953,0.1725683285\C,-0.863 8772744,11.2752713981,1.0418308044\C,-0.9571835113,10.6655301837,2.281 9453358\H,4.3796419051,10.0893642947,6.2598013235\H,1.7362236639,11.99 33840109,3.6768955512\H,0.8824659317,7.782806815,5.0893415423\H,-2.316 5439025,9.1608366637,4.2992790023\H,-2.8111098512,6.2099267828,8.60038 07024\H,-1.0632370214,5.1773739638,9.7566273679\H,0.6964737997,4.75974 69981,11.4348399647\H,3.3042033573,7.4922029407,9.3799311649\H,1.53544 31148,7.9355997219,7.7105305418\H,1.6562514569,8.5445265217,2.13151019 03\H,0.2628564904,11.3444140834,-0.8063058004\H,-1.5842486405,12.03952 20456,0.772573178\H,-0.5221758774,11.0647592131,4.9110272981\H,-0.2080 505374,9.8410093914,6.1531843715\H,-1.0279176221,6.6229574745,3.188199 2057\H,-2.7747363137,6.8237486347,3.4306487919\H,-1.920814782,7.839663 7982,2.2613949424\\Version=ES64L-G16RevA.03\HF=-1795.2760729\RMSD=6.61 1e-09\RMSF=3.674e-06\ZeroPoint=0.3579845\Thermal=0.3844613\Dipole=-3.1 516892,0.2388899,-1.3001025\DipoleDeriv=-0.299292,-0.1338223,0.1604205 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